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Journal articles on the topic 'Ordered perovskites'

Author: Grafiati

Published: 4 June 2021

Last updated: 15 February 2022

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1

Mitchell, Roger H., Mark D. Welch, and Anton R. Chakhmouradian. "Nomenclature of the perovskite supergroup: A hierarchical system of classification based on crystal structure and composition." Mineralogical Magazine 81, no. 3 (June 2017): 411–61. http://dx.doi.org/10.1180/minmag.2016.080.156.

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AbstractOn the basis of extensive studies of synthetic perovskite-structured compounds it is possible to derive a hierarchy of hettotype structures which are derivatives of the arisotypic cubic perovskite structure (ABX3), exemplified by SrTiO3 (tausonite) or KMgF3 (parascandolaite) by: (1) tilting and distortion of the BX6 octahedra; (2) ordering of A- and B-site cations; (3) formation of A-, B- or X-site vacancies. This hierarchical scheme can be applied to some naturally-occurring oxides, fluorides,hydroxides, chlorides, arsenides, intermetallic compounds and silicates which adopt such derivative crystal structures. Application of this hierarchical scheme to naturally-occurring minerals results in the recognition of a perovskite supergroup which is divided into stoichiometric and non-stoichiometricperovskite groups, with both groups further divided into single ABX3 or double A2BB'X6 perovskites. Subgroups, and potential subgroups, of stoichiometric perovskites include: (1) silicate single perovskites of the bridgmanite subgroup;(2) oxide single perovskites of the perovskite subgroup (tausonite, perovskite, loparite, lueshite, isolueshite, lakargiite, megawite); (3) oxide single perovskites of the macedonite subgroup which exhibit second order Jahn-Teller distortions (macedonite, barioperovskite); (4) fluoride singleperovskites of the neighborite subgroup (neighborite, parascandolaite); (5) chloride single perovskites of the chlorocalcite subgroup; (6) B-site cation ordered double fluoride perovskites of the cryolite subgroup (cryolite, elpasolite, simmonsite); (7) B-site cation orderedoxide double perovskites of the vapnikite subgroup [vapnikite, (?) latrappite]. Non-stoichiometric perovskites include: (1) A-site vacant double hydroxides, or hydroxide perovskites, belonging to the söhngeite, schoenfliesite and stottite subgroups; (2) Anion-deficient perovskitesof the brownmillerite subgroup (srebrodolskite, shulamitite); (3) A-site vacant quadruple perovskites (skutterudite subgroup); (4) B-site vacant single perovskites of the oskarssonite subgroup [oskarssonite]; (5) B-site vacant inverse single perovskites of the coheniteand auricupride subgroups; (6) B-site vacant double perovskites of the diaboleite subgroup; (7) anion-deficient partly-inverse B-site quadruple perovskites of the hematophanite subgroup.

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2

Talanov, M. V., V. B. Shirokov, and V. M. Talanov. "Anion order in perovskites: a group-theoretical analysis." Acta Crystallographica Section A Foundations and Advances 72, no. 2 (January 29, 2016): 222–35. http://dx.doi.org/10.1107/s2053273315022147.

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Anion ordering in the structure of cubic perovskite has been investigated by the group-theoretical method. The possibility of the existence of 261 ordered low-symmetry structures, each with a unique space-group symmetry, is established. These results include five binary and 14 ternary anion superstructures. The 261 idealized anion-ordered perovskite structures are considered as aristotypes, giving rise to different derivatives. The structures of these derivatives are formed by tilting ofBO6octahedra, distortions caused by the cooperative Jahn–Teller effect and other physical effects. Some derivatives of aristotypes exist as real substances, and some as virtual ones. A classification of aristotypes of anion superstructures in perovskite is proposed: theAXclass (the simultaneous ordering ofAcations and anions in cubic perovskite structure), theBXclass (the simultaneous ordering ofBcations and anions) and theXclass (the ordering of anions only in cubic perovskite structure). In most perovskites anion ordering is accompanied by cation ordering. Therefore, the main classes of anion order in perovskites are theAXandBXclasses. The calculated structures of some anion superstructures are reported. Comparison of predictions and experimentally investigated anion superstructures shows coherency of theoretical and experimental results.

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3

Ivanov, S. A., S. G. Eriksson, Roland Tellgren, and Håkan Rundlöf. "A Neutron Diffraction Study of Magnetically Ordered Ferroelectric Materials." Materials Science Forum 443-444 (January 2004): 383–86. http://dx.doi.org/10.4028/www.scientific.net/msf.443-444.383.

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Structural, magnetic, dielectric properties and Mossbauer effect were investigated on complex perovskite with composition AFe2/3B1/3O3(A=Ca,Sr,Pb,Ba; B=W,Te). The most striking feature of this type of complex perovskites is the coexistence of magnetic and antiferroelectric types of ordering in a certain temperature interval. It was found that ferrimagnetic Ca and Sr compounds belong to a partially ordered perovskite structure, and antiferromagnetic Pb phase to a disordered one. The possible models for nuclear and magnetic structures were proposed in accordance with the observed dielectric and magnetic properties.

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4

Long, Youwen. "High-pressure synthesis and physical properties of A-site ordered perovskites." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C755. http://dx.doi.org/10.1107/s2053273314092444.

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ABO3-type perovskite oxides exhibit a wide variety of interesting physical properties such as superconductivity, colossal magnetoresistance, multiferroic behavior etc. For a simple ABO3 perovskite, if three quarters of the A site is replaced by a transition metal A', then the so-called A-site ordered double perovskite with the chemical formula of AA'3B4O12 can form. Since both A' and B sites accommodate transition metal ions, in addition to conventional B-B interaction, the new A'-A' and/or A'-B interaction is possible to show up, giving rise to the presence of many novel physical properties. Here we will show our recent research work on the high-pressure synthesis of several A-site ordered perovskites as well as a series of interesting physical properties like temperature- and pressure-induced intermetallic charge transfer, negative thermal expansion, magnetoelectric coupling multiferroic and so on. [1-3]

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5

Belik, Alexei A. "Rise of A-site columnar-ordered A2A′A′′B4O12 quadruple perovskites with intrinsic triple order." Dalton Transactions 47, no. 10 (2018): 3209–17. http://dx.doi.org/10.1039/c7dt04490a.

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6

Ohtomo, Akira, Suvankar Chakraverty, Hisanori Mashiko, Takayoshi Oshima, and Masashi Kawasaki. "Spontaneous atomic ordering and magnetism in epitaxially stabilized double-perovskites." MRS Proceedings 1454 (2012): 3–13. http://dx.doi.org/10.1557/opl.2012.923.

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ABSTRACTWe report on the atomic ordering of B-site transition-metals and magnetic properties in double-perovskite oxides, La2CrFeO6 (LCFO) and La2VMnO6 (LVMO), which have never been reported to exist in ordered forms. These double-perovskite oxides are particularly interesting because of possible ferromagnetism (expected from the Kanamori-Goodenough rule for LCFO) and half-metallic antiferromagnetism (predicted for LVMO). Using pulsed-laser deposition technique with single solid-solution targets, we have prepared epitaxial films in ordered forms. Despite similar ionic characters of constituent transition-metals in each compound, the maximum B-site order attained was surprisingly high, ∼90% for LCFO and ∼80% for LVMO, suggesting a significant role of epitaxial stabilization in the spontaneous ordering process. Magnetization and valence state characterizations revealed that the magnetic ground state of both compounds was coincidently ferrimagnetic with saturation magnetization of ∼2μBper formula unit, unlike those predicted theoretically. In addition, they were found to be insulating with optical band-gaps of 1.6 eV and 0.9 eV for LCFO and LVMO, respectively. Our results present a wide opportunity to explore novel magnetic properties of binary transition-metal perovskites upon epitaxial stabilization of the ordered phase.

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7

Flerov, I. N., M. V. Gorev, K. S. Aleksandrov, A. Tressaud, J. Grannec, and M. Couzi. "Phase transitions in elpasolites (ordered perovskites)." Materials Science and Engineering: R: Reports 24, no. 3 (November 1998): 81–151. http://dx.doi.org/10.1016/s0927-796x(98)00015-1.

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8

Caracas, Razvan, and R. E. Cohen. "Prediction of polar ordered oxynitride perovskites." Applied Physics Letters 91, no. 9 (August 27, 2007): 092902. http://dx.doi.org/10.1063/1.2776370.

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9

Lufaso, Michael W., Paris W. Barnes, and Patrick M. Woodward. "Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS." Acta Crystallographica Section B Structural Science 62, no. 3 (May 15, 2006): 397–410. http://dx.doi.org/10.1107/s010876810600262x.

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The software package SPuDS has previously been shown to accurately predict crystal structures of AMX 3 and A 1 − x A′ x MX 3 perovskites that have undergone octahedral tilting distortions. This paper describes the extension of this technique and its accuracy for A 2 MM′X 6 ordered double perovskites with the aristotype Fm\overline 3m cubic structure, as well as those that have undergone octahedral tilting distortions. A survey of the literature shows that roughly 70% of all ordered double perovskites undergo octahedral tilting distortions. Of the 11 distinct types of octahedral tilting that can occur in ordered perovskites, five tilt systems account for ∼97% of the reported structures. SPuDS can calculate structures for the five dominant tilt systems, Fm\overline 3m (a 0 a 0 a 0), I4/m (a 0 a 0 c −), R\overline 3 (a − a − a −), I2/m (a 0 b − b −) and P21/n (a − a − b +), as well as two additional tilt systems, Pn\overline 3 (a + a + a +) and P4/mnc (a 0 a 0 c +). Comparison with reported crystal structures shows that SPuDS is quite accurate at predicting distortions driven by octahedral tilting. The favored modes of octahedral tilting in ordered double perovskites are compared and contrasted with those in AMX 3 perovskites. Unit-cell pseudosymmetry in Sr- and Ca-containing double perovskites is also examined. Experimentally, Sr2 MM′O6 compounds show a much stronger tendency toward pseudosymmetry than do Ca2 MM′O6 compounds with similar tolerance factors.

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10

Claridge, John. "Crystal Chemistry and Symmetry based approaches to multiferroics." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C977. http://dx.doi.org/10.1107/s2053273314090226.

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The area of improper ferroelectrics and potentially multiferroics has recently received significant attention do the prediction that a combination of a–a–c+ tilting and layered ordering of the A site cations along [001]perov in perovskite ABX3 systems or in the even n Ruddlesden Popper (RP) phases (An+1BnX3n+1), leads to non-centrosymmetric structures which are predicted to have significant switchable polarisations. Two practical examples will be discussed: (i) Suitable doping of the RP phase SrLn2Fe2O7 can induce a polar tilted ground state where weak ferromagnetism and magnetocelecricity are induced by the appearance of the polar tilted state. The transition temperatures and phase sucession is dependant on the degree of doping. (ii) The oxide heterostructure [(YFeO3)5(LaFeO3)5]40,which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO3 perovskites with different A cations using RHEED-monitored pulsed laser deposition.1 Here we elaborate a superspace description of cation ordering in tilted perovskites that allows the prediction of the symmetry of arbitrary cation ordered superlattices, along <100>perov, <110>perov and <111>perov and ordering of both A and B cations, of the various tilted perovskites, which also rationalizes the observed domain structures. This approach is expaned to include magnetic symmetry and the potential for finding other suitable structural distortions in non-perovskite systems will be discussed.

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11

Belik, Alexei, Wei Yi, Qifeng Liang, Yoshitaka Matsushita, Masahiko Tanaka, Noriki Terada, Hiroyuki Suzuki, Naohito Tsujii, Alexey Sobolev, and Igor Presnyakov. "Crystal Chemistry and Physics of Perovskites with Small Cations at the A Site." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C976. http://dx.doi.org/10.1107/s2053273314090238.

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Synthesis, crystal chemistry, and physics of perovskites with small cations at the A site are an emerging field in perovskite science. Properties of ABO3 perovskites with small cations at the A site (A = Sc and In; B = transition metals) will be reported. ScBO3 and InBO3 perovskites extend the corresponding families of perovskites with A = Y, La-Lu, and Bi and exhibit larger structural distortions. As a result of large distortions, they show, in many cases, distinct structural and magnetic properties. It is manifested in B-site-ordered monoclinic structures of ScMnO3 [Inorg. Chem. 52 (2013) 9692] and `InMnO3' [Angew. Chem.: Inter. Ed. 49 (2010) 7723]; an unusual superstructure of ScRhO3 and InRhO3 [Inorg. Chem. 52 (2013) 12005]; two magnetic transitions in ScCrO3 and InCrO3 with very close transition temperatures [Chem. Mater. 24 (2012) 2197]; and antiferromagnetic ground states and multiferroic properties of Sc2NiMnO6 and In2NiMnO6 [Inorg. Chem. 52 (2013) 14108]. Features of such perovskites, such as, transition metal doping into the A site, (Sc1-xBx)BO3, will be discussed. Special attention will be given to new spin-driven multiferroics Sc2NiMnO6 and In2NiMnO6.

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12

Rothmann, Mathias Uller, Judy S. Kim, Juliane Borchert, Kilian B. Lohmann, Colum M. O’Leary, Alex A. Sheader, Laura Clark, et al. "Atomic-scale microstructure of metal halide perovskite." Science 370, no. 6516 (October 29, 2020): eabb5940. http://dx.doi.org/10.1126/science.abb5940.

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Hybrid organic-inorganic perovskites have high potential as materials for solar energy applications, but their microscopic properties are still not well understood. Atomic-resolution scanning transmission electron microscopy has provided invaluable insights for many crystalline solar cell materials, and we used this method to successfully image formamidinium lead triiodide [CH(NH2)2PbI3] thin films with a low dose of electron irradiation. Such images reveal a highly ordered atomic arrangement of sharp grain boundaries and coherent perovskite/PbI2 interfaces, with a striking absence of long-range disorder in the crystal. We found that beam-induced degradation of the perovskite leads to an initial loss of formamidinium [CH(NH2)2+] ions, leaving behind a partially unoccupied perovskite lattice, which explains the unusual regenerative properties of these materials. We further observed aligned point defects and climb-dissociated dislocations. Our findings thus provide an atomic-level understanding of technologically important lead halide perovskites.

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13

Howard, Christopher J., and Zhaoming Zhang. "Structure for perovskites with layered ordering of A-site cations." Acta Crystallographica Section B Structural Science 60, no. 2 (March 18, 2004): 249–51. http://dx.doi.org/10.1107/s0108768104003714.

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The structure of La1/3NbO3 is that of a perovskite with La3+ cations ordered into alternate layers of perovskite A-sites. This is the description of a tetragonal structure and yet the room-temperature structure shows an orthorhombic distortion. The structure of La2/3TiO3 shows similar features. It has been recognized only very recently that the orthorhombic distortion in both these compounds is due to octahedral tilting. It seems clear from the literature that Ce2/3TiO3, Pr2/3TiO3, Nd2/3TiO3 and Ce1/3NbO3 adopt the same structure. Structures of other perovskites, such as Ln2/3TiO3, Ln1/3NbO3 and Ln1/3TaO3 (Ln = lanthanoid), when orthorhombically distorted, may be similar.

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14

Lin, Jia, Hong Chen, Yang Gao, Yao Cai, Jianbo Jin, Ahmed S. Etman, Joohoon Kang, et al. "Pressure-induced semiconductor-to-metal phase transition of a charge-ordered indium halide perovskite." Proceedings of the National Academy of Sciences 116, no. 47 (November 4, 2019): 23404–9. http://dx.doi.org/10.1073/pnas.1907576116.

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Phase transitions in halide perovskites triggered by external stimuli generate significantly different material properties, providing a great opportunity for broad applications. Here, we demonstrate an In-based, charge-ordered (In+/In3+) inorganic halide perovskite with the composition of Cs2In(I)In(III)Cl6 in which a pressure-driven semiconductor-to-metal phase transition exists. The single crystals, synthesized via a solid-state reaction method, crystallize in a distorted perovskite structure with space group I4/m with a = 17.2604(12) Å, c = 11.0113(16) Å if both the strong reflections and superstructures are considered. The supercell was further confirmed by rotation electron diffraction measurement. The pressure-induced semiconductor-to-metal phase transition was demonstrated by high-pressure Raman and absorbance spectroscopies and was consistent with theoretical modeling. This type of charge-ordered inorganic halide perovskite with a pressure-induced semiconductor-to-metal phase transition may inspire a range of potential applications.

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15

Takeda, Yasuo, Tatsuya Inamo, Hidetaka Nozaki, Nobuyuki Imanishi, and Osamu Yamamoto. "Oxygen Dope in Layer Ordered Copper Perovskites." Journal of the Japan Society of Powder and Powder Metallurgy 41, no. 4 (1994): 429–32. http://dx.doi.org/10.2497/jjspm.41.429.

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16

Wakeshima, Makoto, Yuki Izumiyama, Yoshihiro Doi, and Yukio Hinatsu. "Valence transition in ordered perovskites Ba2PrRu1−xIrxO6." Solid State Communications 120, no. 7-8 (October 2001): 273–78. http://dx.doi.org/10.1016/s0038-1098(01)00388-x.

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17

Howard, Christopher J., Brendan J. Kennedy, and Patrick M. Woodward. "Ordered double perovskites – a group-theoretical analysis." Acta Crystallographica Section B Structural Science 59, no. 4 (July 25, 2003): 463–71. http://dx.doi.org/10.1107/s0108768103010073.

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Group-theoretical methods are used to enumerate the structures of ordered double perovskites, A 2 BB′X 6, in which the ordering of cations B and B′ into alternate octahedra is considered in combination with the ubiquitous BX 6 (or B′X 6) octahedral tilting. The cation ordering on the B-cation site is described by the irreducible representation R_1^+ of the Pm \overline 3 m space group of the cubic aristotype, while the octahedral tilting is mediated by irreducible representations M_3^+ and R_4^+. There are 12 different structures identified, and the corresponding group–subgroup relationships are displayed. Known structures are briefly reviewed.

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18

Tarancón, Albert, Alexander Chroneos, David Parfitt, and John Kilner. "Oxygen Diffusion in Ordered/Disordered Double Perovskites." ECS Transactions 35, no. 1 (December 16, 2019): 1151–54. http://dx.doi.org/10.1149/1.3570097.

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19

Oku, Takeo. "Crystal structures of perovskite halide compounds used for solar cells." REVIEWS ON ADVANCED MATERIALS SCIENCE 59, no. 1 (July 4, 2020): 264–305. http://dx.doi.org/10.1515/rams-2020-0015.

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AbstractThe crystal structures of various types of perovskite halide compounds were summarized and described. Atomic arrangements of these perovskite compounds can be investigated by X-ray diffraction and transmission electron microscopy. Based on the structural models of basic perovskite halides, X-ray and electron diffractions were calculated and discussed to compare with the experimental data. Other halides such as elemental substituted or cation ordered double perovskite compounds were also described. In addition to the ordinary 3-dimensional perovskites, low dimensional perovskites with 2-, 1-, or 0-dimensionalities were summarized. The structural stabilities of the perovskite halides could be investigated computing the tolerance and octahedral factors, which can be useful for the guideline of elemental substitution to improve the structures and properties, and several low toxic halides were proposed. For the device conformation, highly crystalline-orientated grains and dendritic structures can be formed and affected the photo-voltaic properties. The actual crystal structures of perovskite halides in the thin film configuration were studied by Rietveld analysis optimizing the atomic coordinates and occupancies with low residual factors. These results are useful for structure analysis of perovskite halide crystals, which are expected to be next-generation solar cell materials.

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20

Talanov, Mikhail V. "Group-theoretical analysis of 1:3 A-site-ordered perovskite formation." Acta Crystallographica Section A Foundations and Advances 75, no. 2 (February 28, 2019): 379–97. http://dx.doi.org/10.1107/s2053273318018338.

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The quadruple perovskites AA′3 B 4 X 12 are characterized by an extremely wide variety of intriguing physical properties, which makes them attractive candidates for various applications. Using group-theoretical analysis, possible 1:3 A-site-ordered low-symmetry phases have been found. They can be formed from a parent Pm{\bar 3}m perovskite structure (archetype) as a result of real or hypothetical (virtual) phase transitions due to different structural mechanisms (orderings and displacements of atoms, tilts of octahedra). For each type of low-symmetry phase, the full set of order parameters (proper and improper order parameters), the calculated structure, including the space group, the primitive cell multiplication, splitting of the Wyckoff positions and the structural formula were determined. All ordered phases were classified according to the irreducible representations of the space group of the parent phase (archetype) and systematized according to the types of structural mechanisms responsible for their formation. Special attention is paid to the structural mechanisms of formation of the low-symmetry phase of the compounds known from experimental data, such as: CaCu3Ti4O12, CaCu3Ga2Sn2O12, CaMn3Mn4O12, Ce1/2Cu3Ti4O12, LaMn3Mn4O12, BiMn3Mn4O12 and others. For the first time, the phenomenon of variability in the choice of the proper order parameters, which allows one to obtain the same structure by different group-theoretical paths, is established. This phenomenon emphasizes the fundamental importance of considering the full set of order parameters in describing phase transitions. Possible transition paths from the archetype with space group Pm{\bar 3}m to all 1:3 A-site-ordered perovskites are illustrated using the Bärnighausen tree formalism. These results may be used to identify new phases and interpret experimental results, determine the structural mechanisms responsible for the formation of low-symmetry phases as well as to understand the structural genesis of the perovskite-like phases. The obtained non-model group-theoretical results in combination with crystal chemical data and first-principles calculations may be a starting point for the design of new functional materials with a perovskite structure.

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21

Evans, Hayden A., Lingling Mao, Ram Seshadri, and Anthony K. Cheetham. "Layered Double Perovskites." Annual Review of Materials Research 51, no. 1 (July 26, 2021): 351–80. http://dx.doi.org/10.1146/annurev-matsci-092320-102133.

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Successful strategies for the design of crystalline materials with useful function are frequently based on the systematic tuning of chemical composition within a given structural family. Perovskites with the formula ABX3, perhaps the best-known example of such a family, have a vast range of elements on A, B, and X sites, which are associated with a similarly vast range of functionality. Layered double perovskites (LDPs), a subset of this family, are obtained by suitable slicing and restacking of the perovskite structure, with the additional design feature of ordered cations and/or anions. In addition to inorganic LDPs, we also discuss hybrid (organic-inorganic) LDPs here, where the A-site cation is a protonated organic amine. Several examples of inorganic LDPs are presented with a discussion of their ferroic, magnetic, and optical properties. The emerging area of hybrid LDPs is particularly rich and is leading to exciting discoveries of new compounds with unique structures and fascinating optoelectronic properties. We provide context for what is important to consider when designing new materials and conclude with a discussion of future opportunities in the broad LDP area.

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22

Solana-Madruga, Elena, Yu Sun, Ángel M. Arévalo-López, and J. Paul Attfield. "Ferri- and ferro-magnetism in CaMnMReO6 double double perovskites of late transition metals M = Co and Ni." Chemical Communications 55, no. 18 (2019): 2605–8. http://dx.doi.org/10.1039/c8cc09612k.

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Doubly ordered perovskites are reported for CaMnMReO₆ (M = Co, Ni). CaMnNiReO₆ is a remarkable example of a ferromagnetic oxide with four distinct spin sublattices all collinearly ordered below T_C = 152 K.

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23

Taskin, A. A., A. N. Lavrov, and Yoichi Ando. "Fast oxygen diffusion in A-site ordered perovskites." Progress in Solid State Chemistry 35, no. 2-4 (January 2007): 481–90. http://dx.doi.org/10.1016/j.progsolidstchem.2007.01.014.

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24

Shimakawa, Yuichi. "A-Site-Ordered Perovskites with Intriguing Physical Properties." Inorganic Chemistry 47, no. 19 (October 6, 2008): 8562–70. http://dx.doi.org/10.1021/ic800696u.

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25

Aguilar, B., O. Navarro, and M. Avignon. "Spin polarization in ordered and disordered double-perovskites." Microelectronics Journal 39, no. 3-4 (March 2008): 560–62. http://dx.doi.org/10.1016/j.mejo.2007.07.034.

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26

Rondinelli, James M., and Craig J. Fennie. "Octahedral Rotation-Induced Ferroelectricity in Cation Ordered Perovskites." Advanced Materials 24, no. 15 (April 10, 2012): 1961–68. http://dx.doi.org/10.1002/adma.201104674.

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27

Hinatsu, Yukio. "Magnetic Properties of Ordered Perovskites Ba3CaU2O9 and Ba3SrU2O9." Journal of Solid State Chemistry 108, no. 2 (February 1994): 356–61. http://dx.doi.org/10.1006/jssc.1994.1052.

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28

Calvani, P., A. Paolone, P. Dore, S. Lupi, P. Maselli, P. G. Medaglia, and S. W. Cheong. "Infrared response of ordered polarons in layered perovskites." Physical Review B 54, no. 14 (October 1, 1996): R9592—R9595. http://dx.doi.org/10.1103/physrevb.54.r9592.

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29

Kim, Su-Chan, and Hyun M. Jang. "Pb()O3-type Perovskites: Part II. Short-range Order Parameter as a Criterion of the Distinction Between Relaxor and Normal Ferroelectrics." Journal of Materials Research 12, no. 8 (August 1997): 2127–33. http://dx.doi.org/10.1557/jmr.1997.0285.

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A classification scheme of Pb()O3-type perovskites with respect to the B-site order parameters was proposed based on the theoretical calculation of the short-range order parameter (σ) using the pair-correlation model. The calculated order parameters predict that a Pb()O3-type perovskite without any charge difference between B′ and B″ cations [e.g., Pb(Zr1/2Ti1/2)O3 (PZT)] is represented by a completely disordered state with the absence of a finite coherence length. On the other hand, a Pb()O3-type perovskite system having different ionic charges is characterized either by the short-range ordering with a nanoscale coherence length or by the macroscopic long-range ordering, depending on the magnitude of ionic charge difference between B′ and B″ ions. The normal ferroelectricity in Pb()O3-type complex perovskites was then correlated either with a completely disordered state (σ = 0) or with a perfectly ordered state (σ = 0), whereas the relaxor behavior was attributed to the nanoscale short-range ordering (0 < σ < 1) in the configuration of the B-site cations.

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30

Wang, Caiyan, Zhengqian Fu, Nan Zhang, Marek Paściak, Jian Zhuang, Zenghui Liu, Wei Ren, and Zuo-guang Ye. "Determination of chemical ordering in the complex perovskite Pb(Cd1/3Nb2/3)O3." IUCrJ 5, no. 6 (October 24, 2018): 808–15. http://dx.doi.org/10.1107/s2052252518013805.

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Pure-phase Pb(Cd1/3Nb2/3)O3 (PCN) single crystals and ceramics with a complex perovskite structure are synthesized for the first time. The local chemical ordering in PCN has been investigated by X-ray diffraction (including diffuse scattering) and Cs-corrected transmission electron microscopy experiments. It is concluded that the PCN samples have large coherent chemical ordering regions that even extend to the long range, and the ordering model is consistent with β-type chemical ordered regions. The antiphase domain boundaries were also observed. Two dielectric anomaly peaks were found in these two types of samples, one of which indicates possible relaxor behaviour. The novel structure of the completely ordered regions and its relationship with the electrical properties make PCN a unique material for the fundamental understanding of chemically substituted perovskites.

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31

Maughan, Annalise E., Arnold A. Paecklar, and James R. Neilson. "Bond valences and anharmonicity in vacancy-ordered double perovskite halides." Journal of Materials Chemistry C 6, no. 44 (2018): 12095–104. http://dx.doi.org/10.1039/c8tc03527j.

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32

Howard, Christopher J., and Michael A. Carpenter. "Octahedral tilting in cation-ordered Jahn–Teller distorted perovskites – a group-theoretical analysis." Acta Crystallographica Section B Structural Science 66, no. 1 (December 12, 2009): 40–50. http://dx.doi.org/10.1107/s0108768109048010.

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Computer-based group-theoretical methods are used to enumerate structures arising in A 2 BB′X 6 perovskites, with either rock-salt or checkerboard ordering of the B and B′ cations, under the additional assumption that one of these two cations is Jahn–Teller active and thereby induces a distortion of the BX 6 (or B′X 6) octahedron. The requirement to match the pattern of Jahn–Teller distortions to the cation ordering implies that the corresponding irreducible representations should be associated with the same point in the Brillouin zone. Effects of BX 6 (and B′X 6) octahedral tilting are included in the usual way. Finally, an analysis is presented of more complex models of ordering and distortion as might lead to the doubling of the long axis of the common Pnma perovskite, observed in systems such as Pr1 − x Ca x MnO3 (x ≃ 0.5). The structural hierarchies derived in this work should prove useful in interpreting experimental results.

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33

Tsvetkov, D. S., I. L. Ivanov, D. A. Malyshkin, A. S. Steparuk, and A. Yu Zuev. "The defect structure and chemical lattice strain of the double perovskites Sr2BMoO6−δ (B = Mg, Fe)." Dalton Transactions 45, no. 32 (2016): 12906–13. http://dx.doi.org/10.1039/c6dt02513g.

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34

Lufaso, Michael W., and Patrick M. Woodward. "Jahn–Teller distortions, cation ordering and octahedral tilting in perovskites." Acta Crystallographica Section B Structural Science 60, no. 1 (January 21, 2004): 10–20. http://dx.doi.org/10.1107/s0108768103026661.

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In transition metal oxides, preferential occupation of specific d orbitals on the transition metal ion can lead to the development of a long-range ordered pattern of occupied orbitals. This phenomenon, referred to as orbital ordering, is usually observed indirectly from the cooperative Jahn–Teller distortions (CJTDs) that result as a consequence of the orbital ordering. This paper examines the interplay between orbital ordering, octahedral tilting and cation ordering in perovskites. Both ternary AMX 3 perovskites containing an active Jahn–Teller (J–T) ion on the octahedral site and quaternary A 2 MM′X 6 perovskites containing a J–T ion on one-half of the octahedral sites have been examined. In AMX 3 perovskites, the tendency is for the occupied 3d 3x 2 −r 2 and 3d 3z 2 −r 2 orbitals to order in the ac plane, as exemplified by the crystal structures of LaMnO3 and KCuF3. This arrangement maintains a favorable coordination environment for the anion sites. In AMX 3 perovskites, octahedral tilting tends to enhance the magnitude of the J–T distortions. In A 2 MM′X 6 perovskites, the tendency is for the occupied 3d 3z 2 −r 2 orbitals to align parallel to the c axis. This pattern maintains a favorable coordination environment about the symmetric M′-cation site. The orbital ordering found in rock-salt ordered A 2 MM′X 6 perovskites is compatible with octahedral rotations about the c axis (Glazer tilt system a 0 a 0 c −) but appears to be incompatible with GdFeO3-type octahedral tilting (tilt system a − b + a −).

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35

Grandhi, G., Anastasia Matuhina, Maning Liu, Shambhavee Annurakshita, Harri Ali-Löytty, Godofredo Bautista, and Paola Vivo. "Lead-Free Cesium Titanium Bromide Double Perovskite Nanocrystals." Nanomaterials 11, no. 6 (May 31, 2021): 1458. http://dx.doi.org/10.3390/nano11061458.

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Double perovskites are a promising family of lead-free materials that not only replace lead but also enable new optoelectronic applications beyond photovoltaics. Recently, a titanium (Ti)-based vacancy-ordered double perovskite, Cs2TiBr6, has been reported as an example of truly sustainable and earth-abundant perovskite with controversial results in terms of photoluminescence and environmental stability. Our work looks at this material from a new perspective, i.e., at the nanoscale. We demonstrate the first colloidal synthesis of Cs2TiX6 nanocrystals (X = Br, Cl) and observe tunable morphology and size of the nanocrystals according to the set reaction temperature. The Cs2TiBr6 nanocrystals synthesized at 185 °C show a bandgap of 1.9 eV and are relatively stable up to 8 weeks in suspensions. However, they do not display notable photoluminescence. The centrosymmetric crystal structure of Cs2TiBr6 suggests that this material could enable third-harmonic generation (THG) responses. Indeed, we provide a clear evidence of THG signals detected by the THG microscopy technique. As only a few THG-active halide perovskite materials are known to date and they are all lead-based, our findings promote future research on Cs2TiBr6 as well as on other lead-free double perovskites, with stronger focus on currently unexplored nonlinear optical applications.

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36

Howard, Christopher J., Paris W. Barnes, Brendan J. Kennedy, and Patrick M. Woodward. "Structures of the ordered double perovskites Sr2YTaO6 and Sr2YNbO6." Acta Crystallographica Section B Structural Science 61, no. 3 (May 13, 2005): 258–62. http://dx.doi.org/10.1107/s0108768105012395.

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The ordered perovskite Sr2YTaO6, distrontium yttrium tantalum hexaoxide, has been reported as showing an unusual triclinic structure, at odds with the results from a recent group-theoretical analysis. A new investigation establishes that Sr2YTaO6 and the isostructural Sr2YNbO6, distrontium yttrium niobium hexaoxide, in fact both adopt the commonly occurring monoclinic structure, with the space-group symmetry P21/n.

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37

Sevryukov, Roman G., Ivan N. Safonov, Maksim S. Molokeev, and Sergey V. Misyul. "Phases of Anionic Ordering in Elpasolite Structures (Ordered Perovskites." Journal of Siberian Federal University. Mathematics & Physics 9, no. 1 (March 2016): 108–18. http://dx.doi.org/10.17516/1997-1397-2016-9-1-108-118.

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38

Talanov, Mikhail. "Hierarchical systematics of ordered perovskites: a group-theoretical analysis." Acta Crystallographica Section A Foundations and Advances 73, a2 (December 1, 2017): C987. http://dx.doi.org/10.1107/s2053273317085874.

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39

Colin, Claire V., Peng Zuo, Holger Klein, Pierre Bordet, Eric Elkaïm, Emmanuelle Suard, and Céline Darie. "Polar and magnetic structures of NaLnCoWO6 doubly ordered perovskites." Acta Crystallographica Section A Foundations and Advances 73, a2 (December 1, 2017): C821. http://dx.doi.org/10.1107/s2053273317087538.

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40

Carvajal, E., O. Navarro, R. Allub, M. Avignon, and B. Alascio. "Ferromagnetic transition in ordered double perovskites and related alloys." European Physical Journal B 48, no. 2 (November 2005): 179–87. http://dx.doi.org/10.1140/epjb/e2005-00386-9.

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41

Doi, Yoshihiro, and Yukio Hinatsu. "Magnetic properties of ordered perovskites Ba2LnTaO6(Ln = Y, lanthanides)." Journal of Physics: Condensed Matter 13, no. 19 (April 27, 2001): 4191–202. http://dx.doi.org/10.1088/0953-8984/13/19/302.

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42

Mahesh, R. "Giant Oxygen Isotope Effect in Charge-Ordered Manganese Perovskites." Journal of Solid State Chemistry 144, no. 1 (April 1999): 232–35. http://dx.doi.org/10.1006/jssc.1999.8160.

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43

Bezerra, Débora M., João Elias F. S. Rodrigues, and Adeilton P. Maciel. "Ordered Complex Perovskites to the Carbon Monoxide Oxidation Reaction." Revista Virtual de Química 7, no. 6 (2015): 2049–65. http://dx.doi.org/10.5935/1984-6835.20150121.

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44

Téllez, Helena, John Druce, John A. Kilner, and Tatsumi Ishihara. "Relating surface chemistry and oxygen surface exchange in LnBaCo2O5+δ air electrodes." Faraday Discussions 182 (2015): 145–57. http://dx.doi.org/10.1039/c5fd00027k.

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The surface and near-surface chemical composition of electroceramic materials often shows significant deviations from that of the bulk. In particular, layered materials, such as cation-ordered LnBaCo₂O_5+δ perovskites (Ln = lanthanide), undergo surface and sub-surface restructuring due to the segregation of the divalent alkaline-earth cation. These processes can take place during synthesis and processing steps (e.g. deposition, sintering or annealing), as well as at temperatures relevant for the operation of these materials as air electrodes in solid oxide fuel cells and electrolysers. Furthermore, the surface segregation in these double perovskites shows fast kinetics, starting at temperatures as low as 400 °C over short periods of time and leading to a decrease in the transition metal surface coverage exposed to the gas phase. In this work, we use a combination of stable isotope tracer labeling and surface-sensitive ion beam techniques to study the oxygen transport properties and their relationship with the surface chemistry in ordered LnBaCo₂O_5+δ perovskites. Time-of-Flight Secondary-Ion Mass Spectrometry (ToF-SIMS) combined with ¹⁸O isotope exchange was used to determine the oxygen tracer diffusion (D*) and surface exchange (k*) coefficients. Furthermore, Low Energy Ion Scattering (LEIS) was used for the analysis of the surface and near surface chemistry as it provides information from the first mono-atomic layer of the materials. In this way, we could relate the compositional modifications (e.g. cation segregation) taking place at the electrochemically-active surface during the exchange at high temperatures and the oxygen transport properties in double perovskite electrode materials to further our understanding of the mechanism of the surface exchange process.

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45

Woodward, P., R.-D. Hoffmann, and A. W. Sleight. "Order-disorder in A2M3+M5+O6 perovskites." Journal of Materials Research 9, no. 8 (August 1994): 2118–27. http://dx.doi.org/10.1557/jmr.1994.2118.

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Using x-ray and neutron diffraction data, the degree of order of the octahedral site cations has been determined for the perovskites Sr2AlNbO6 and Sr2AlTaO6, which have been prepared by several different methods and annealed at temperatures up to 1690 °C. The degree of order generally increases with increasing synthesis temperature. The amount of cation ordering is, therefore, primarily controlled by kinetic processes and not by thermodynamic equilibrium considerations. Increased order obtained with increased heating time confirms this general kinetic limitation on the degree of order. However, annealing Sr2AlNbO6 in the highest temperature region resulted in some decrease in order, presumably due to thermodynamic considerations. The cubic edge of both compounds decreases significantly with increasing order. Ordered domains are separated by antiphase boundaries which occur in high concentrations. The cubic cell edge within the ordered domains is significantly smaller than the overall cell edge when the concentration of antiphase boundaries is high. The antiphase boundaries cause significant lattice strain which generally decreases as the concentration of antiphase boundaries decreases. Results on other A2M3+M5+O6 systems are briefly presented.

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46

Schouwink, Pascal, and Radovan Cerny. "Phase Transitions in Borohydride Perovskites." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C73. http://dx.doi.org/10.1107/s2053273314099264.

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A series of complex hydrides based on the highly dynamic tetrahydroborate anion BH4-and crystallizing in theABX3type lattice has recently been discovered. They present a rare case of a family of iono-covalent hydrides that has a genuine tunable host lattice, making them an interesting new class of host compounds for not only the design of hydrogen storage materials but also hydride-properties related to heavy metals. Amongst these, preliminary results onREE-based luminescence will be discussed in the neat and doped compounds, the Ln2+excited states surprisingly not being subject to significant quenching by B-H vibrations. Unlike oxide- or halide-perovskites some members of theAB(BH4)3group do not evolve to higher symmetries as a function of temperature. We show by means ofin-situsynchrotron X-ray powder diffraction, vibrational spectroscopy andab initiocalculations in the solid state, that temperature-induced structural distortions in perovskite-typeACa(BH4)3(A= K, Rb, Cs) have their origin in close hydridic di-hydrogen contacts of repulsive nature. Coupling between internal B-H vibrations and phonons results in lattice distortions that are identical in symmetry to well-known instabilities (soft modes) in perovskites, which generally condense to lower temperatures. Anion-substitution BH4-<->X-(X= Halide) calculated on ordered models can relax distortions caused by repulsive effects. High temperature phase-transitions inACa(BH4)3can be of first or second-order, including 2-fold superlattices, simple cubic-cubic transitions accompanied by volume expansion or complex modulated superstructures accompanied by negative volume expansion, as is the case in RbCa(BH4)3. Close di-hydrogen contacts may be suggested as a tool to tailor the crystal symmetry in complex hydride perovskites in the future.

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47

West, D. Vincent, and Peter K. Davies. "Triclinic and monoclinic structures of SrLaCuNbO6and SrLaCuTaO6double perovskites." Journal of Applied Crystallography 44, no. 3 (May 14, 2011): 595–602. http://dx.doi.org/10.1107/s0021889811012131.

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SrLaCuNbO6and SrLaCuTaO6are Jahn–Teller distorted double perovskites with completeB-site ordering. The crystal structure of SrLaCuTaO6has been solved by refinement of neutron powder diffraction data at 323 (triclinic), 573 (monoclinic) and 923 K (body-centered monoclinic). Synchrotron X-ray and electron diffraction reveal local-scale features similar to those seen in ferroelectric perovskites, and also inA-site ordered perovskites exhibiting nanoscale periodicities. The crystal structure of SrLaCuNbO6was solved by refinement of synchrotron X-ray powder diffraction data at 673 and 1273 K. Because of the high resolution of the synchrotron, adjustments to these structure models were necessary in order to account for profile irregularities resulting from the local-scale behavior.

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48

Li, Lingling, Linlin Yang, Tianhua Zhang, Xiuyun Wang, Xing Zhang, Bingyu Lin, Jun Ni, Hongxing Dai, Chak-Tong Au, and Lilong Jiang. "Three-dimensional ordered macroporous Ru-substituted BaZrO3 perovskites: active catalysts for ammonia synthesis under mild conditions." Catalysis Science & Technology 9, no. 22 (2019): 6217–21. http://dx.doi.org/10.1039/c9cy01424a.

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Three-dimensional ordered macroporous (3DOM) BaZr_(1−x)Ru_xO₃ perovskites were prepared by a PMMA-templating strategy and applied for ammonia synthesis for the first time.

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49

Huang, He, Pengfei Jiang, Wenliang Gao, Rihong Cong, and Tao Yang. "Site-selective doping effect, phase separation, and structure evolution in 1:1:1 triple-cation B-site ordered perovskites Ca4−xSrxGaNbO8." RSC Advances 10, no. 4 (2020): 1883–89. http://dx.doi.org/10.1039/c9ra09970k.

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50

Yin, Congling, Genfang Tian, Guobao Li, Fuhui Liao, and Jianhua Lin. "New 10H perovskites Ba5Ln1−xMn4+yO15−δ with spin glass behaviour." RSC Advances 7, no. 54 (2017): 33869–74. http://dx.doi.org/10.1039/c7ra02183f.

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