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Relevant bibliographies by topics / Single-crystal X-ray structure

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Academic literature on the topic 'Single-crystal X-ray structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 26 July 2025

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Journal articles on the topic "Single-crystal X-ray structure"

1

Ohfuji, Hiroaki, David Rickard, Mark E. Light, and Michael B. Hursthouse. "Structure of framboidal pyrite: a single crystal X-ray diffraction study." European Journal of Mineralogy 18, no. 1 (2006): 93–98. http://dx.doi.org/10.1127/0935-1221/2006/0018-0093.

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Gurzhiy, Vladislav V. "Single-Crystal X-Ray Diffraction." AM&P Technical Articles 178, no. 1 (2020): 32–34. http://dx.doi.org/10.31399/asm.amp.2020-01.p032.

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3

Yang, Ping, and Thomas Armbruster. "X-ray single-crystal structure refinement of NH4-exchanged heulandite at 100 K." European Journal of Mineralogy 10, no. 3 (1998): 461–72. http://dx.doi.org/10.1127/ejm/10/3/0461.

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4

Bindi, Luca, Oleg G. Safonov, Yuriy A. Litvin, Leonid L. Perchuk, and Silvio Menchetti. "Ultrahigh potassium content in the clinopyroxene structure: an X-ray single-crystal study." European Journal of Mineralogy 14, no. 5 (2002): 929–34. http://dx.doi.org/10.1127/0935-1221/2002/0014-0929.

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5

van Smaalen, Sander, Robert Dinnebier, Mikhail Sofin, and Martin Jansen. "Structures of incommensurate and commensurate composite crystals Na x CuO2 (x = 1.58, 1.6, 1.62)." Acta Crystallographica Section B Structural Science 63, no. 1 (2007): 17–25. http://dx.doi.org/10.1107/s0108768106039462.

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Na x CuO2 (x ≃ 1.6) has been synthesized for different compositions x, resulting in both commensurate and incommensurate composite crystals. The crystal structures are reported for two incommensurate compounds (x = 1.58 and 1.62) determined by Rietveld refinements against X-ray powder diffraction data. The incommensurate compounds and commensurate Na8Cu5O10 (x = 1.6) are found to possess similar structures, with valence fluctuations of Cu2+/Cu3+ as the origin of the modulations of the CuO2 subsystems; the displacive modulations of Na being defined by the closest Na—O contacts between the subsy

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6

Natarajan, Karthikeyan, Sathya Duraisamy, and Sivakumar Kandasamy. "Ab initio and DFT study on Cu (II) complex salicylate derivative." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1442. http://dx.doi.org/10.1107/s205327331408557x.

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X -ray diffraction becomes a routine process these decades for determining crystal structure of the materials. Most of the crystal structures solved nowadays is based on single crystal X-ray diffraction because it solves the crystal and molecular structures from small molecules to macro molecules without much human intervention. However it is difficult to grow single crystals of sufficient size and quality for conventional single-crystal X-ray diffraction studies. In such cases it becomes essential that structural information can be determined from powder diffraction data. With the recent deve

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7

Nateprov, A., V. Ch Kravtsov, G. Gurieva, and S. Schorr. "Single crystal X-ray structure investigation of Cu2ZnSnSe4." Surface Engineering and Applied Electrochemistry 49, no. 5 (2013): 423–26. http://dx.doi.org/10.3103/s1068375513050098.

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8

Simon, A., K. Trübenbach, and H. Borrmann. "Single Crystal X-Ray Structure Analysis of YBa2Cu3O6.5." Journal of Solid State Chemistry 106, no. 1 (1993): 128–33. http://dx.doi.org/10.1006/jssc.1993.1271.

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9

Borah, Suchibrata, Alok Ch Kalita, and Nayanmoni Gogoi. "Single Crystal X-ray Structure of Zinctert-Butylphosphonate." Zeitschrift für anorganische und allgemeine Chemie 640, no. 8-9 (2014): 1789–92. http://dx.doi.org/10.1002/zaac.201400090.

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Li, Z. G., R. L. Harlow, WJ Marshall, M. K. Crawford, and M. A. Subramanian. "TEM contribution to solve the crystal structure of Sr5Ir3O11." Proceedings, annual meeting, Electron Microscopy Society of America 53 (August 13, 1995): 114–15. http://dx.doi.org/10.1017/s0424820100136945.

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X-ray diffraction plays a dominant role in the crystal structure determinations. Typically, diffraction data of a selected "single" crystal is first collected by a diffractometer, and then the crystal structure can be solved and refined. The quality of the structure determination is measured by the crystallographic residual value R. If the R value is reasonably small, the structural model is assumed to be correct. Usually, models found by x-ray diffraction do describe real structures and these can be confirmed by other techniques. We report here an unusual case, a plausible structural model wh

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Dissertations / Theses on the topic "Single-crystal X-ray structure"

1

Huang, Pao-Cheng. "Analysis of single-crystal semiconductor thin film structure by x-ray diffraction." Diss., Georgia Institute of Technology, 1990. http://hdl.handle.net/1853/20145.

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2

Binns, Jack. "Development of high-pressure single-crystal neutron diffraction on KOALA." Thesis, University of Edinburgh, 2016. http://hdl.handle.net/1842/20416.

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This thesis project has focused on the development of high-pressure single-crystal diffraction experiments on the neutron Laue diffractometer KOALA at the OPAL reactor at ANSTO, Australia. Over the course of this project several candidate systems have been studied under conditions of high-pressure using X-ray diffraction with a view to their use in developmental experiments on KOALA. The results of two high-pressure KOALA experiments are presented as well as the notable results from X-ray diffraction on the candidate systems. The first experiment on hexamethylenetetramine provided valuable ins

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3

Lamble, G. M. "Surface extended X-ray absorption fine structure studies of chlorine and caesium adsorbed on silver single crystal surfaces." Thesis, University of Liverpool, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.380102.

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4

Peets, Darren. "Why be normal? : single crystal growth and X-ray spectroscopy reveal the startlingly unremarkable electronic structure of Tl-2201." Thesis, University of British Columbia, 2008. http://hdl.handle.net/2429/2365.

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High-quality platelet single crystals of Tl₂Ba₂CuO₆±δ (Tl-2201) have been grown using a novel time-varying encapsulation scheme, minimizing the thallium oxide loss that has plagued other attempts and reducing cation substitution. This encapsulation scheme allows the melt to be decanted from the crystals, a step previously impossible, and the remaining cation substitution is homogenized via a high-temperature anneal. Oxygen annealing schemes were developed to produce sharp superconducting transitions from 5 to 85 K without damaging the crystals. The crystals' high homogeneity and high degree

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5

Lind, Hanna. "Modulations in Intermetallic Families of Compounds." Doctoral thesis, Stockholm : Dept. of Inorganic Chemistry, Univ, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-312.

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Luo, Chengtao. "Structural Study of Heterogeneous States in Lead-free NBT-based Single Crystals." Diss., Virginia Tech, 2016. http://hdl.handle.net/10919/73690.

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Growing environmental concerns, coupled with increasing regulatory restrictions, are requiring industries to develop non-lead-based compositions of ferroelectric and piezoelectric materials. These materials—now widely used in sensors, actuators, and transducers—are for the most part lead-based compounds such as Pb(Zr,Ti)O3 (PZT). Indeed, PZT represents the dominant market share for use in these technologies. Moreover, next generation compounds, which include Pb(Mg1/3Nb2/3)O3-xat%PbTiO3 (PMN-x%PT) crystals with ultrahigh piezo-/electromechanical properties, are also Pb-based systems and thus ar

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Preuss, Andrea, Marcus Korb, and Heinrich Lang. "Crystal structure of (2-acetylferrocen-1-yl)boronic acid." International Union of Crystallography, 2019. https://monarch.qucosa.de/id/qucosa%3A33316.

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(2-Acetylferrocen-1-yl)boronic acid, [Fe(C5H5)(C7H8BO3)] or 2-C(O)CH3-1-B(OH)2–Fc [Fc = Fe(η5-C5H3)(η5-C5H5)], crystallizes in the centrosymmetric space group P21/n. The boronic acid functionality interacts via intramolecular hydrogen bonds with the acetyl group and with the –B(OH)2 functionality of an adjacent molecule. The resulting centrosymmetric dimer exhibits an anti-positioning of the ferrocenyl moieties towards the central B2O4 plane. Consequently, an (Rp,Sp)-, i.e. a meso configuration is present for this dimer. In the crystal, weak C—H⋯O hydrogen bonds consolidate the molecular

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Eckhardt, Kai, Volodymyr Bon, Jürgen Getzschmann, Julia Grothe, Florian M. Wisser, and Stefan Kaskel. "Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid organic–inorganic material as a potential absorber for photovoltaics." Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2017. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-219347.

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The crystal structure of a new bismuth-based light-absorbing material for the application in solar cells was determined by single crystal X-ray diffraction for the first time. (CH3NH3)3(Bi2I9) (MBI) is a promising alternative to recently rapidly progressing hybrid organic–inorganic perovskites due to the higher tolerance against water and low toxicity. Single crystal X-ray diffraction provides detailed structural information as an essential prerequisite to gain a fundamental understanding of structure property relationships, while powder diffraction studies demonstrate a high degree of crystal

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Eckhardt, Kai, Volodymyr Bon, Jürgen Getzschmann, Julia Grothe, Florian M. Wisser, and Stefan Kaskel. "Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid organic–inorganic material as a potential absorber for photovoltaics." Royal Society of Chemistry, 2016. https://tud.qucosa.de/id/qucosa%3A30174.

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The crystal structure of a new bismuth-based light-absorbing material for the application in solar cells was determined by single crystal X-ray diffraction for the first time. (CH3NH3)3(Bi2I9) (MBI) is a promising alternative to recently rapidly progressing hybrid organic–inorganic perovskites due to the higher tolerance against water and low toxicity. Single crystal X-ray diffraction provides detailed structural information as an essential prerequisite to gain a fundamental understanding of structure property relationships, while powder diffraction studies demonstrate a high degree of crystal

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Abdulmalic, Mohammad A., Azar Aliabadi, Andreas Petr, et al. "Magnetic superexchange interactions: trinuclear bis(oxamidato) versus bis(oxamato) type complexes." Universitätsbibliothek Chemnitz, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-165666.

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The diethyl ester of o-phenylenebis(oxamic acid) (opbaH2Et2) was treated with an excess of RNH2 in MeOH to cause the exclusive formation of the respective o-phenylenebis(N(R)-oxamides) (opboH4R2, R = Me 1, Et 2, nPr 3) in good yields. Treatment of 1–3 with half an equivalent of [Cu2(AcO)4(H2O)2] or one equivalent of [Ni(AcO)2(H2O)4] followed by the addition of four equivalents of [nBu4N]OH resulted in the formation of mononuclear bis(oxamidato) type complexes [nBu4N]2[M(opboR2)] (M = Ni, R = Me 4, Et 5, nPr 6; M = Cu, R = Me 7, Et 8, nPr 9). By addition of two equivalents of [Cu(pmdta)(NO3)2]

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Books on the topic "Single-crystal X-ray structure"

1

Pike, Graham Anthony. Structural studies of eighteen novel aza macrocyclic metal complexes by single crystal x-ray methods. typescript, 1990.

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2

Beiter, Thomas A. A new structure determining algorithm using powder or single crystal x-ray diffraction intensities and several related results. 1992.

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3

Glusker, Jenny Pickworth, and Kenneth N. Trueblood. Crystal Structure Analysis. Oxford University Press, 2010. http://dx.doi.org/10.1093/oso/9780199576340.001.0001.

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This book aims to explain how and why the detailed three-dimensional architecture of molecules can be determined by an analysis of the diffraction patterns obtained when X rays or neutrons are scattered by the atoms in single crystals. Part 1 deals with the nature of the crystalline state, diffraction generally, and diffraction by crystals in particular, and, briefly, the experimental procedures that are used. Part II examines the problem of converting the experimentally obtained data into a model of the atomic arrangement that scattered these beams. Part III is concerned with the techniques f

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4

Johnson, Owen. Crystal structures of organic compounds relevant to chemotherapy and chemical carcinogenesis: Determination of molecular geometry of anthracyclinone precursors, phosphorinanes and polycyclic hydrocarbons by single-crystal x-ray diffraction analysis. 1985.

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5

Shaw, Julian David. Molecular geometry of methyl-substituted benz [A] anthracenes and nucleosides relevant to chemical carcinogenesis: Single crystal X-ray diffraction analyses and refinements of crystal structures of substitated benz (a) anthracenes and imidazole nucleosides, and high-resolution N.M.R. spectroscopy of solutions of hydrocarbons. 1986.

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Book chapters on the topic "Single-crystal X-ray structure"

1

Clegg, William. "X-Ray and Neutron Single-Crystal Diffraction." In Structure from Diffraction Methods. John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781118695708.ch2.

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2

Kennard, Olga. "DNA Structure: Current Results from Single Crystal X-Ray Diffraction Studies." In DNA—Ligand Interactions. Springer US, 1987. http://dx.doi.org/10.1007/978-1-4684-5383-6_1.

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3

Gorun, Sergiu M., Mark A. Greaney, Victor W. Day, Cynthia S. Day, Roger M. Upton, and Clive E. Briant. "Low-Resolution Single-Crystal X-ray Structure of Solvated Fullerenes and Spectroscopy and Electronic Structure of Their Monoanions." In ACS Symposium Series. American Chemical Society, 1992. http://dx.doi.org/10.1021/bk-1992-0481.ch003.

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4

Yamaguchi, Satoshi, Daisuke Nakamura, Itaru Gunjishima, and Yoshiharu Hirose. "Synchrotron X-ray Topographic Analysis of Dislocation Structures in Bulk SiC Single Crystal." In Silicon Carbide and Related Materials 2005. Trans Tech Publications Ltd., 2006. http://dx.doi.org/10.4028/0-87849-425-1.407.

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5

Nakanishi, K., A. Tsukamoto, N. Sugii, and H. Yamauchi. "Structural Study on BaCuO2 Single-Crystal Thin Films by X-ray Weissenberg Method." In Advances in Superconductivity VII. Springer Japan, 1995. http://dx.doi.org/10.1007/978-4-431-68535-7_52.

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6

Laegreid, T., Wu Ting, O. M. Nes, et al. "Ultrasonic, Vibrating Reed and X-Ray Study of the Structural Phase Transition in Single Crystal La2-xSrxCuO4-y High-Tc Superconductor." In Advances in Superconductivity II. Springer Japan, 1990. http://dx.doi.org/10.1007/978-4-431-68117-5_129.

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7

"7 Single crystal methods." In X-Ray Structure Analysis. De Gruyter, 2021. http://dx.doi.org/10.1515/9783110610833-007.

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8

Ozeki, Tomoji. "Single Crystal X-ray Structure Analysis." In Instrumental Analysis of Coordination Compounds. Royal Society of Chemistry, 2024. http://dx.doi.org/10.1039/9781837674978-00160.

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A quick practical guide for structure analysis using single-crystal X-ray diffraction will be presented. This chapter aims to provide a rough idea of the method rather than explaining the theory in detail. Therefore, the use of mathematical equations has been kept to a minimum. Particular emphasis has been put on space-group notations and disorder since they are not easy to understand for those unfamiliar with crystallography.

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9

Raithby, Paul R. "Time-Resolved Single-Crystal X-Ray Crystallography." In Structure and Bonding. Springer Berlin Heidelberg, 2020. http://dx.doi.org/10.1007/430_2020_74.

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10

"Powder X-ray Diffraction." In Pharmaceutical Crystallography: A Guide to Structure and Analysis. The Royal Society of Chemistry, 2019. http://dx.doi.org/10.1039/bk9781782629665-00168.

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Powder X-ray diffraction is an essential partner to single-crystal X-ray diffraction because it is applied to a bulk solid rather than a selected single crystal. Powder diffraction can be viewed as a collection of simultaneous single-crystal measurements from a large number of crystals in all orientations. Averaging of the sample means that the diffracted beams are distributed around cones with half-angle 2θ, which appear as rings when measured on a 2-D detector. If the sample orientation is properly averaged, the diffracted intensity is spread uniformly around the rings so it is necessary onl

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Conference papers on the topic "Single-crystal X-ray structure"

1

Pfennig, A., and A. Kranzmann. "Oxidation of a Single Crystal Nickel-Base Superalloy at 950 °C – a Kinetic and Microstructure Study." In CORROSION 2008. NACE International, 2008. https://doi.org/10.5006/c2008-08463.

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Abstract The nickel-base single crystal alloy investigated is a widely used material for first and second row blades in stationary gas turbines. Nickel-base superalloys are especially designed to resist high temperature oxidation by process gases. To determine this high temperature behaviour oxidation testing was carried out using samples cut perpendicular to (001)-direction. Microstructures were characterized by X-ray diffraction XRD, Light Microscopy LM, Scanning Electron Microscopy SEM, and X-ray energy dispersive spectroscopy (EDS), after a series of heat treatments (950 °C, 0 h -1000 h).

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2

Ascone, I., E. Girard, P. Gourhant, et al. "Proxima 1, a New Beamline on the Third Generation SR Source SOLEIL Combining PX and Single-Crystal BioXAS." In X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference. AIP, 2007. http://dx.doi.org/10.1063/1.2644688.

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Vijayalakshmi, A., Vidyavathy Balraj, and M. Meena. "Single crystal X-ray diffraction study of sodium boro succinate (NaBS)." In PHYSICAL MESOMECHANICS OF CONDENSED MATTER: Physical Principles of Multiscale Structure Formation and the Mechanisms of Nonlinear Behavior: MESO2022. AIP Publishing, 2023. http://dx.doi.org/10.1063/5.0144275.

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4

Röhlsberger, R., E. Witthoff, E. Lüken, and E. Gerdau. "Observation of nuclear diffraction from multilayers containing 57Fe." In Physics of X-Ray Multilayer Structures. Optica Publishing Group, 1992. http://dx.doi.org/10.1364/pxrayms.1992.thb3.

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The small resonance width Г0 of Mößbauer transitions allows monochromatization of synchrotron radiation down to a bandwidth of 10-7 - 10-9 eV by nuclear resonant diffraction. Up to now, the Mößbauer isotopes 57Fe ( E0 = 14.4 keV, Г0 = 4.7 • 10-9 eV) and 169Tm ( E0 = 8.4 keV, Г0 = 1.2•10-7 eV) have been used in this field [ 1-5 ]. In order to observe nuclear resonant diffraction, the competing contribution of electronic scattering with a bandpass of at least a few meV has to be strongly reduced. Precise determinations of hyperfine interactions can be made by observation of quantum beats in the

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5

Slaughter, Jon M., Patrick A. Kearney, Judith A. Ruffner, and Charles M. Falco. "Growth and Epitaxy of Materials for Multilayer X-ray Optics." In Physics of X-Ray Multilayer Structures. Optica Publishing Group, 1992. http://dx.doi.org/10.1364/pxrayms.1992.wa2.

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New material pairs are needed to provide useful mirrors at wavelengths where currently none exist, and to improve on performance at wavelengths where there are existing mirrors. In this paper we discuss our studies of selected new materials. Our studies take a surface analysis approach toward characterizing reactions at interfaces, the sharpness of interfaces, and the effect of the thin film growth mode on roughness. The studies were carried out in molecular beam epitaxy systems for two reasons: to study epitaxial growth of promising materials as a step toward single-crystal multilayer mirrors

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Abdali, S., F. E. Christensen, K. D. Joensen, K. Mogensen, L. Gerward, and J. Garnæs. "X-Ray, HRTEM and AFM Analysis of Thick and Thin Ni/C Multilayers." In Physics of X-Ray Multilayer Structures. Optica Publishing Group, 1994. http://dx.doi.org/10.1364/pxrayms.1994.mc.7.

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The evaluation of interface roughness as a function of the film thickness (100-500 layers) have been studied. The combination of X-ray reflectivity, High Resolution Transmission Electron Microscopy (HREM) and Atomic Force Microscopy (AFM) has provided detailed information about the structure of the deposited multilayers. Here we demonstrate the results and a comparison of these methods on three Ni/C multilayers of comparable periods (39Å<d<45Å) on Si single crystal substrates. The HREM investigation, using a cross-section technique, has shown interesting results, in that the Ni layers co

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BELEAEV, Ecaterina. "Synthesis, structure and hirshfeld surface analysis of Co(II) pivalate with 1,10-phenanthroline." In "Instruire prin cercetare pentru o societate prosperă", conferinţă ştiinţifico-practică internaţională. Ion Creangă Pedagogical State University, 2024. https://doi.org/10.46727/c.v1.16-17-05-2024.p62-67.

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A new compound with the formula [Co(piv)2(phen)(H2O)] (1) has been synthesized from the reaction of Co(piv)2 (Hpiv = pivalic acid) with 1,10-phenanthroline (phen) in isopropanol/dmso (1:1) mixture and characterized by IR spectroscopy and single crystal X-ray diffraction studies. The analysis of the Hirshfeld surfaces allowed the quantitative and qualitative identification of the main contacts involved in the molecular packing of complexes in crystal. Keywords: coordination compound, cobalt, phenanthroline, pivalate, Hirshfeld surface, X -ray.

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BURLAC, Samira, Elena MELNIC, and Diana CHISCA. "Synthesis and structure of a Co(II) 2D coordination polymer with 4,4'-bipyridine and pyridine-2,5-dicarboxylic acid." In "Instruire prin cercetare pentru o societate prosperă", conferinţă ştiinţifico-practică internaţională. Ion Creangă Pedagogical State University, 2024. https://doi.org/10.46727/c.v1.16-17-05-2024.p68-73.

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As a result of the interaction of Co(NO3)2·6H2O with the multifunctional ligand 2,5-pyridinedicarboxylate (2,5- Pydc), in the presence of the bridging ligand, 4,4-bipyridine (4,4′-bipy), a 2D polymer was obtained with composition {[Co(2,5-Pydc)(4,4′-bipy)(H2O)]·0.5H2O}n, which was characterized by IR spectroscopy and single-crystal X-ray diffraction.

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Huang, Boyang, Xiaogang Qi, Zihao Lei, et al. "Residual stress evaluation and performance reliability of single crystal nickel-based alloys through a fast peak-finding algorithm." In 6th International Conference on Structural Health Monitoring and Integrity Management, 8 - 10 November 2024, Zhengzhou. NDT.net, 2025. https://doi.org/10.58286/31024.

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Structural health monitoring (SHM) is crucial for high-performance systems like aerospace engines, enabling early detection of damage and potential failures in key components, especially turbine blades under extreme temperatures and stress. Residual stress is a major factor in component failure, requiring precise measurement. This study proposes a fast peak-finding algorithm using local scanning, integrating Kikuchi diffraction and crystal structure features to optimize residual stress testing via X-ray diffraction. The method reduces scans from 25,631 to 792, significantly improving accuracy

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10

Sugiyama, Masano T., and Victor H. Barocas. "Phase Diagram Visualization via Continuously-Fed Crystallization: Experiments and Model." In ASME 2009 Summer Bioengineering Conference. American Society of Mechanical Engineers, 2009. http://dx.doi.org/10.1115/sbc2009-205229.

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A protein’s atomic level three-dimensional structure is typically determined by X-ray diffraction of a high-quality protein crystal (Figure 1a). The X-ray bream is diffracted inside the crystal producing spots at various locations (Figure 1b) which can be used to back out the location of the electron cloud of the protein which is used to solve the structure (Figure 1c). The current bottleneck in these structural determination projects is in growing a diffraction quality protein crystal. Current growth methods involve testing hundreds of conditions in this multi-parametric process without knowl

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