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Journal articles on the topic 'Crystal structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Cattaneo, P. "Crystal structure of La24Ru11." Acta Crystallographica Section E Crystallographic Communications 76, no. 8 (2020): 1206–8. http://dx.doi.org/10.1107/s2056989020008695.

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The compound La24Ru11 (tetracosalanthanum undecaruthenium) crystallizes in a Ce24Co11-type structure. The non-centrosymmetric crystal structure (space group P63 mc) contains RuLa6 trigonal prisms, La6 octahedra and LaRu4 tetrahedra and is closely related to that of Ce23Ni7Mg4. This communication highlights the crystal-chemical similarities and points out the differences between the two structures. All of the tested crystals were inversion twins.

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2

Pushcharovsky, Dmitry Yu, Simon J. Teat, Vyatcheslav N. Zaitsev, Natalia V. Zubkova, and Halil Sarp. "Crystal structure of pushcharovskite." European Journal of Mineralogy 12, no. 1 (2000): 95–104. http://dx.doi.org/10.1127/0935-1221/2000/0012-0095.

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Pushcharovsky, Dmitry Y. u., Natalia V. Zubkova, Simon J. Teat, Elizabeth Maclean, and Halil Sarp. "Crystal structure of mahnertite." European Journal of Mineralogy 16, no. 4 (2004): 687–92. http://dx.doi.org/10.1127/0935-1221/2004/0016-0687.

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4

Momenzadeh Abardeh, Zahrasadat, Faezeh Bahrami, and Artem R. Oganov. "Predicting co-crystal structures of N-halide phthalimides with 3,5-dimethylpyridine." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 80, no. 6 (2024): 620–27. https://doi.org/10.1107/s205252062401000x.

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Crystal structure prediction (CSP) calculations were carried out to examine potential formation of co-crystals between N-halide phthalimides (Cl, Br or I) and 3,5-dimethylpyridine (35DMP). The co-crystal structure of N-bromophthalimide (nbp) with 35DMP (nbp-35DMP) is known, and the generated co-crystal structure of rank 1 is identical to experimental structure (VELXES). For the unknown crystal structure of N-iodophthalimide (nip), structure of rank 1 is suggested as a likely co-crystal structure. On the other hand, our calculations suggest the improbability of co-crystal formation between ncp

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5

Ali Hakami, Nada Ali, and Hanan Ahmed Hosni Hosni Mahmoud. "Deep Learning Classification of Crystal Structures Utilizing Wyckoff Positions." Crystals 12, no. 10 (2022): 1460. http://dx.doi.org/10.3390/cryst12101460.

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In materials science, crystal lattice structures are the primary metrics used to measure the structure–property paradigm of a crystal structure. Crystal compounds are understood by the number of various atomic chemical settings, which are associated with Wyckoff sites. In crystallography, a Wyckoff site is a point of conjugate symmetry. Therefore, features associated with the various atomic settings in a crystal can be fed into the input layers of deep learning models. Methods to analyze crystals using Wyckoff sites can help to predict crystal structures. Hence, the main contribution of our ar

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6

Shilov, Andrey I., Evgeny O. Rakhmanov, Konstantin A. Lyssenko, Alexey N. Kuznetsov, Igor V. Morozov, and Andrei V. Shevelkov. "Crystal and Electronic Structure of Ternary Bismuthides BaTM1.8Bi2 (TM = Au, Ag) with a New Variation of the BaAu2Sb2 Structure Type." Crystals 14, no. 2 (2024): 155. http://dx.doi.org/10.3390/cryst14020155.

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Recently discovered bismuthides with the BaAu2Sb2 structure type demonstrate interesting properties and electronic structures. Here, we report successful crystal growth, crystal structure, band structure calculations, and DOS for BaAg1.8Bi2 and BaAu1.8Bi2. Grown crystals were characterized by a combination of single crystal X-ray diffraction and EDX spectroscopy. Both compounds crystallized in a new variation of BaAu2Sb2 structure type and demonstrated metallic properties according to our DFT calculations.

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Murray, Benjamin J., Christoph G. Salzmann, Andrew J. Heymsfield, Steven Dobbie, Ryan R. Neely, and Christopher J. Cox. "Trigonal Ice Crystals in Earth’s Atmosphere." Bulletin of the American Meteorological Society 96, no. 9 (2015): 1519–31. http://dx.doi.org/10.1175/bams-d-13-00128.1.

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Abstract We are all familiar with the hexagonal shape of snow and ice crystals, and it is well established that their sixfold symmetry is derived from the arrangement of water molecules in a hexagonal crystal structure. However, atmospheric ice crystals with only threefold rotational symmetry are often observed, which is inconsistent with the hexagonal crystal structure of ordinary ice. These crystals are found in a wide range of different cloud types ranging from upper-tropospheric cirrus to contrails and diamond dust and they form at temperatures ranging from about −84° to −5°C. Recent exper

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8

Choudhury, R. R., R. Chitra, I. P. Makarova та ін. "α-Nickel sulfate hexahydrate crystals: relationship of growth conditions, crystal structure and properties". Journal of Applied Crystallography 52, № 6 (2019): 1371–77. http://dx.doi.org/10.1107/s1600576719013797.

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Studies on α-nickel sulfate hexahydrate (NSH) crystals grown under different conditions are undertaken to investigate how changes in growth conditions affect crystal properties and whether or not there is any modification of the average crystal structure due to changes in crystallization conditions. Thermogravimetric and microhardness studies were carried out on the crystals grown from two different aqueous solutions, one of them containing an excess of sulfuric acid. Raman spectra were recorded and a single-crystal neutron diffraction investigation was conducted on both crystals. A detailed c

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Topa, Dan, Emil Makovicky, Tonči Balić-Žunić, and Peter Berlepsch. "The crystal structure of Cu2Pb6Bi8S19." European Journal of Mineralogy 12, no. 4 (2000): 825–33. http://dx.doi.org/10.1127/ejm/12/4/0825.

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10

Olmi, Filippo, Cesare Sabelli, and Renza Trosti-Ferroni. "The crystal structure of sabelliite." European Journal of Mineralogy 7, no. 6 (1995): 1331–38. http://dx.doi.org/10.1127/ejm/7/6/1331.

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11

Tazzoli, Vittorio, M. Chiara Domeneghetti, Fiοrenzο Mazzi, and Eliο Cannillo. "The crystal structure of chiavennite." European Journal of Mineralogy 7, no. 6 (1995): 1339–44. http://dx.doi.org/10.1127/ejm/7/6/1339.

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12

Seryotkin, Yurii V., Vladimir V. Bakakin, and Igor A. Belitsky. "The crystal structure of paranatrolite." European Journal of Mineralogy 16, no. 3 (2004): 545–50. http://dx.doi.org/10.1127/0935-1221/2004/0016-0545.

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13

Wang, Zongguo, Ziyi Chen, Yang Yuan, and Yangang Wang. "CrySPAI: A New Crystal Structure Prediction Software Based on Artificial Intelligence." Inventions 10, no. 2 (2025): 26. https://doi.org/10.3390/inventions10020026.

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Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most of these approaches are limited to predicting specific systems, which hinders their application to unknown or unexplored domains. In this paper, we present a crystal structure prediction software based on artificial intelligence, named as CrySPAI, to predict energetically stable crystal structures of inorganic materials given their chemical compositions. The software consists of three key modules, an evolutionary opti

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14

Liu, Zhu, Hu, Dong, and Tan. "Structure, Optical, and Thermal Properties of 9, 10-diphenylanthracene Crystals." Crystals 9, no. 10 (2019): 512. http://dx.doi.org/10.3390/cryst9100512.

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9,10-diphenylanthracene (DPA) single crystal is a promising scintillator material for fast-neutron detection. Two centimetre-sized polymorph crystals of DPA were grown by melting and solution methods (DPA-Melt and DPA-Solution, respectively), and characterised by single-crystal X-ray diffraction, Raman spectroscopy, Fourier-transform infrared spectroscopy, fluorescence spectroscopy, UV-Vis absorbance spectroscopy, and thermogravimetric/differential scanning calorimetry. The DPA-Melt crystal possessed a P21/n structure, with excitation bands at approximately 331, 348, 367, and 387 nm, and the s

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Hashimoto, Kazumasa, Fumio Sasaki, Shu Hotta, and Hisao Yanagi. "Amplified Emission and Field-Effect Transistor Characteristics of One-Dimensionally Structured 2,5-Bis(4-biphenylyl)thiophene Crystals." Journal of Nanoscience and Nanotechnology 16, no. 4 (2016): 3200–3205. http://dx.doi.org/10.1166/jnn.2016.12285.

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One-dimensional (1D) structures of 2,5-bis(4-biphenylyl)thiophene (BP1T) crystals are fabricated for light amplification and field-effect transistor (FET) measurements. A strip-shaped 1D structure (10 m width) made by photolitography of a vapor-deposited polycrystalline film shows amplified spontaneous emission and lasing oscillations under optical pumping. An FET fabricated with this 1D structure exhibits hole-conduction with a mobility of h = 8.0×10−3 cm2/Vs. Another 1D-structured FET is fabricated with epitaxially grown needle-like crystals of BP1T. This needle-crystal FET exhibits higher m

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16

Zheng, Ouyang, Li Zhang, Qinxiu Sun, and Shucheng Liu. "Basic Theory of Ice Crystallization Based on Water Molecular Structure and Ice Structure." Foods 13, no. 17 (2024): 2773. http://dx.doi.org/10.3390/foods13172773.

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Freezing storage is the most common method of food preservation and the formation of ice crystals during freezing has an important impact on food quality. The water molecular structure, mechanism of ice crystal formation, and ice crystal structure are elaborated in the present review. Meanwhile the methods of ice crystal characterization are outlined. It is concluded that the distribution of the water molecule cluster structure during the crystallization process directly affects the formed ice crystals’ structure, but the intrinsic relationship needs to be further investigated. The morphology

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17

Kainov, Denis E., Vincent Cura, Marc Vitorino, et al. "Structure determination of the minimal complex between Tfb5 and Tfb2, two subunits of the yeast transcription/DNA-repair factor TFIIH: a retrospective study." Acta Crystallographica Section D Biological Crystallography 66, no. 7 (2010): 745–55. http://dx.doi.org/10.1107/s0907444910009844.

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Tfb5 interacts with the Tfb2 subunit of the general transcription factor TFIIH to ensure efficient nucleotide-excision repair in eukaryotes. The crystal structure of the complex between Tfb5 and the C-terminal region of Tfb2 (Tfb2C) fromSaccharomyces cerevisiaehas recently been reported. Here, the structure-determination process is described as a case study. Although crystals were obtained readily, it was not possible to determine experimental phases from a first crystal form (Tfb2412–513–Tfb52–72) that diffracted to 2.6 Å resolution. Shortening of the Tfb2C from its N-terminus was decisive an

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18

Kitahara, Koichi, Hiroyuki Takakura, Yutaka Iwasaki, and Kaoru Kimura. "Crystal structures of five compounds in the aluminium–ruthenium–silicon system." Acta Crystallographica Section E Crystallographic Communications 79, no. 10 (2023): 946–51. http://dx.doi.org/10.1107/s2056989023008393.

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Single crystals of five compounds with approximate compositions ∼Ru16(Al0.78Si0.22)47, (I), ∼Ru9(Al0.70Si0.30)32, (II), ∼Ru10(Al0.67Si0.33)41, (III), ∼Ru(Al0.57Si0.43)5, (IV), and ∼Ru2(Al0.46Si0.54)9, (V), were obtained from polycrystalline lumps mainly composed of the target compounds, and their crystal structures were determined by means of single-crystal X-ray diffraction. The crystal structure of (I) can be related to that of a cubic rational crystalline approximant to an icosahedral quasicrystal through crystallographic shear and then unit-cell twinning. The crystal structure of (II) is i

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19

AZIMI, GUL MOHAMMAD, ABDUL MANAN HAIRAN, and MOHAMMAD SHAFIQ OMARI. "AB INITIO CALCULATION OF ELECTRONIC STRUCTURE OF SILICON Fd3m and Fm3m." Cognizance Journal of Multidisciplinary Studies 3, no. 8 (2023): 832–37. http://dx.doi.org/10.47760/cognizance.2023.v03i08.021.

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Silicon is one of the most famous elements in semiconductor technology, which is used in solar cells, IC, diodes, transistors etc. Silicon has different crystals and amorphous structures, while electronic structures of most of the crystalline are calculated, with experimental and computational methods. These crystallines are made from the same element but have different properties. As the Fd3m and Fm3m crystals with similar Si elements and crystal structure, but with different properties. In this work, we calculated the band structure and PDOS with the DFT method of both crystalline and compar

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20

GUL, MOHAMMAD AZIMI, MANAN HAIRAN ABDUL, and SHAFIQ OMARI MOHAMMAD. "AB INITIO CALCULATION OF ELECTRONIC STRUCTURE OF SILICON Fd3m and Fm3m." Cognizance Journal of Multidisciplinary Studies (CJMS) 3, no. 8 (2023): 832–37. https://doi.org/10.47760/cognizance.2023.v03i08.021.

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Silicon is one of the most famous elements in semiconductor technology, which is used in solar cells, IC, diodes, transistors etc. Silicon has different crystals and amorphous structures, while electronic structures of most of the crystalline are calculated, with experimental and computational methods. These crystallines are made from the same element but have different properties. As the Fd3m and Fm3m crystals with similar Si elements and crystal structure, but with different properties. In this work, we calculated the band structure and PDOS with the DFT method of both crystalline and compar

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21

Ogawa, Shigesaburo, та Isao Takahashi. "Short-Chain Mono-Alkyl β-D-Glucoside Crystals—Do They Form a Cubic Crystal Structure?" Molecules 27, № 14 (2022): 4359. http://dx.doi.org/10.3390/molecules27144359.

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Three-dimensional liquid crystal (LC) phases, cubic LC phases, have been extensively studied as fascinating molecular assembled systems formed by amphiphilic compounds. However, similar structures have only been seen in rare instances in lipid crystal states in glycolipid crystal studies. In this study, we prepared short-chain n-alkyl β-D-glucosides (CnG) with an alkyl chain length n ranging from 4 to 6 and investigated their crystal structures. First, differential thermal analysis (DTA) and thermogravimetric analysis (TG) measurements showed the formation of hydrated crystals for C4G and C5G,

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22

Scaringe, Raymond P. "A priori crystal structure analysis: layer structure." Proceedings, annual meeting, Electron Microscopy Society of America 45 (August 1987): 472–75. http://dx.doi.org/10.1017/s0424820100127062.

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Advances in the theoretical prediction of molecular structure based on molecular mechanics and in the calculation of the lattice energy of molecular crystals with the use of atom-atom potentials have prompted us to examine the problem of a priori crystal structure analysis (i.e., the prediction of crystal structure without the use of diffraction data). A practical solution to this problem would not only represent a significant new tool for theoretical crystallography, but would also open the way to the rational design of molecular solids with engineered structural properties. Potential applica

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23

Morris, Collin, Rodger Henry, and Ahmad Sheikh. "Structure Determination of Difficult to Grow Active Pharmaceutical Ingredients (APIs) using MicroED." Structural Dynamics 12, no. 2_Supplement (2025): A47. https://doi.org/10.1063/4.0000356.

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Structure elucidation of drug substance molecules is critical for the successful discovery and development of new medicines. Knowledge of the molecular structure of a drug substance allows one to assess the robustness, and the associated risk, of a solid form using available structural informatics tools. It also enables comparison to structures generated using Crystal Structure Prediction (CSP) to determine if a more thermodynamically stable solid form exists. Obtaining high-quality diffraction data using either in-house or synchrotron X-ray radiation, however, requires single crystals of suff

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24

Øien-Ødegaard, Sigurd, and Karl Lillerud. "Twinning in Zr-Based Metal-Organic Framework Crystals." Chemistry 2, no. 3 (2020): 777–86. http://dx.doi.org/10.3390/chemistry2030050.

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Ab initio structure determination of new metal-organic framework (MOF) compounds is generally done by single crystal X-ray diffraction, but this technique can yield incorrect crystal structures if crystal twinning is overlooked. Herein, the crystal structures of three Zirconium-based MOFs, that are especially prone to twinning, have been determined from twinned crystals. These twin laws (and others) could potentially occur in many MOFs or related network structures, and the methods and tools described herein to detect and treat twinning could be useful to resolve the structures of affected cry

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Alarfaj, Abeer Abdulaziz, and Hanan Ahmed Hosni Mahmoud. "Feature Fusion Deep Learning Model for Defects Prediction in Crystal Structures." Crystals 12, no. 9 (2022): 1324. http://dx.doi.org/10.3390/cryst12091324.

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Detection of defective crystal structures can help in refute such defective structures to decrease industrial defects. In our research, we are concerned with Silicon nitride crystals. There are four types of crystal structure classes, namely no-defect structures, pristine crystal structures, defective random displacement crystal structures, and defective 25% vacancies crystal structures. This paper proposes a deep learning model to detect the four types of crystal structures with high accuracy and precision. The proposed model consists of both classification and regression models with a new lo

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Kimata, Mitsuyoshi, Masahiro Shimizu, and Shizuo Saito. "High-temperature crystal structure of sanidine Part II. The crystal structure of sanidine at 935°C." European Journal of Mineralogy 8, no. 1 (1996): 15–24. http://dx.doi.org/10.1127/ejm/8/1/0015.

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Elking, Dennis M., Laszlo Fusti-Molnar, and Anthony Nichols. "Crystal structure prediction of rigid molecules." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72, no. 4 (2016): 488–501. http://dx.doi.org/10.1107/s2052520616010118.

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A non-polarizable force field based on atomic multipoles fit to reproduce experimental crystal properties andab initiogas-phase dimers is described. The Ewald method is used to calculate both long-range electrostatic and 1/r6dispersion energies of crystals. The dispersion energy of a crystal calculated by a cutoff method is shown to converge slowly to the exact Ewald result. A method for constraining space-group symmetry during unit-cell optimization is derived. Results for locally optimizing 4427 unit cells including volume, cell parameters, unit-cell r.m.s.d. and CPU timings are given for bo

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28

Ogawa, T., S. Isoda, and T. Kobayashi. "Structure Analysis of C60 Low-Temperature Phase by Electron Crystallography with Cryo-TEM." Acta Crystallographica Section B Structural Science 53, no. 5 (1997): 831–37. http://dx.doi.org/10.1107/s0108768197005521.

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The crystal structure of C60 at liquid helium temperature was examined by the electron diffraction method using an imaging plate and cryo-TEM (transmission electron microscopy). The crystal of C60 was so thin that the electron scattering from this sample was able to be treated kinematically. However, the least-squares fitting among observed and kinematically calculated diffraction intensities resulted in an R-factor of 0.23 for a structure model with only one major orientation. Similar large R-factors are usually reported in the electron crystallography of thin crystals, in which a single perf

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29

Flack, Howard D. "Absolute-structure reports." Acta Crystallographica Section C Crystal Structure Communications 69, no. 8 (2013): 803–7. http://dx.doi.org/10.1107/s0108270113014789.

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All the 139 noncentrosymmetric crystal structures published inActa Crystallographica Section Cbetween January 2011 and November 2012 inclusive have been used as the basis of a detailed study of the reporting of absolute structure. These structure determinations cover a wide range of space groups, chemical composition and resonant-scattering contribution. DefiningAandDas the average and difference of the intensities of Friedel opposites, their level of fit has been examined using 2ADand selected-Dplots. It was found, regardless of the expected resonant-scattering contribution to Friedel opposit

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30

Liu, Li Hua, Ying Bai, Fu Min Wang, and Ning Liu. "Fabrication and Characterizes of TiO₂ Nanomaterials Templated by Lyotropic Liquid Crystal." Advanced Materials Research 399-401 (November 2011): 532–37. http://dx.doi.org/10.4028/www.scientific.net/amr.399-401.532.

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TiO2 nanomaterials were synthesized in lyotropic liquid crystal formed by nonionic surfactant TritonX-100 and TiOSO4 aqueous solution with NH3•H2O as precipitator. The lyotropic liquid crystals were characterized by means of POM and Low-angle XRD. FT-IR, TGA, XRD, TEM were used to characterize the TiO2 samples. It was found that all the lytropic liquid crystal were in lamellar liquid crysal phase and after casting the micro-structure of the LLC phase, the TiO2 samples were self-assemble to form lamellar, sphere and rod structures. According to the characterization results, possible formation m

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Zakharov, Boris, Elena Boldyreva, Boris Kolesov, Evgeniy Losev, and Sergey Arkhipov. "Influence of high pressure on amino acids and their multicomponent crystals." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1192. http://dx.doi.org/10.1107/s205327331408807x.

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The studies of molecular crystals at high pressures help to understand intermolecular interactions, their role in the formation of crystal structures and in crystal structure response to external actions. Multicomponent crystals are promising for high-pressure research since a large number of phenomena has been observed for them [1]. Crystals of amino acids, their salts and co-crystals are of special interest in this respect. They are promising as new materials and can serve as biomimetics since the structure forming units of these crystals are similar to those in biomolecules. The aim of this

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32

Žunić, Tončj Balić, Stjepan Šćavničar, and Gianmario Molin. "Crystal structure of prehnite from Komiza." European Journal of Mineralogy 2, no. 5 (1990): 731–34. http://dx.doi.org/10.1127/ejm/2/5/0731.

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Rømming, Christian, Armen K. Kocharian, and Gunnar Raade. "The crystal structure of kamphaugite-(Y)." European Journal of Mineralogy 5, no. 4 (1993): 685–90. http://dx.doi.org/10.1127/ejm/5/4/0685.

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V.Seryotkin, Yurii, Werner Joswig, Vladimir V. Bakakin, Igor A. Belitsky, and Boris A. Fursenko. "High-temperature crystal structure of wairakite." European Journal of Mineralogy 15, no. 3 (2003): 475–84. http://dx.doi.org/10.1127/0935-1221/2003/0015-0475.

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35

Zubkova, N. V., D. Y. u. Pushcharovsky, G. Ivaldi, G. Ferraris, I. V. Pekov, and N. V. Chukanov. "Crystal structure of natrite, gamma-Na2CO3." Neues Jahrbuch für Mineralogie - Monatshefte 2002, no. 2 (2002): 85–96. http://dx.doi.org/10.1127/0028-3649/2002/2002-0085.

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Pasero, Marco, and Nicola Rotiroti. "The crystal structure of molybdomenite, PbSeO3." Neues Jahrbuch für Mineralogie - Monatshefte 2003, no. 4 (2003): 145–52. http://dx.doi.org/10.1127/0028-3649/2003/2003-0145.

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Bulutoglu, Pelin Su, Conor Parks, Nandkishor K. Nere, Shailendra Bordawekar, and Doraiswami Ramkrishna. "Exploring New Crystal Structures of Glycine via Electric Field-Induced Structural Transformations with Molecular Dynamics Simulations." Processes 7, no. 5 (2019): 268. http://dx.doi.org/10.3390/pr7050268.

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Being able to control polymorphism of a crystal is of great importance to many industries, including the pharmaceutical industry, since the crystal’s structure determines significant physical properties of a material. While there are many conventional methods used to control the final crystal structure that comes out of a crystallization unit, these methods fail to go beyond a few known structures that are kinetically accessible. Recent studies have shown that externally applied fields have the potential to effectively control polymorphism and to extend the set of observable polymorphs that ar

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38

Nyman, Jonas, and Graeme Day. "Predicting Porous Molecular Crystals and Clathrates." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1625. http://dx.doi.org/10.1107/s2053273314083740.

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The last decade has seen dramatic improvements in the theories and computer algorithms underlying computational Crystal Structure Predictions [1]. It is now possible to reliably obtain the most likely crystal structures of at least simple molecules starting from nothing more than a drawing of the molecule. We can now go even further and look for rare and exotic kinds of crystals such as porous molecular crystals, clathrates and inclusion compounds among our predictions and calculate their physical properties [2], paving the way for the "science of hypothetical materials". In our poster, we pre

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Sathishkumar, G., M. Lenin, T. Gubendiran, B. Sathiyamoorthy, S. Nithiyanantham, and P. Ramasamy. "Structural, electrical and optical studies on organic NLO single crystal of N‐benzyl‐2‐methyl‐4‐nitroaniline (BNA)." Vietnam Journal of Chemistry 61, no. 6 (2023): 778–87. http://dx.doi.org/10.1002/vjch.202300129.

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AbstractThe 2‐methyl‐4‐nitroaniline (NA) was converted into the raw material N‐benzyl‐2‐methyl‐4‐nitroaniline (BNA), and the solubility of BNA in various organic solvents was calculated gravimetrically. BNA's solubility and crystal structure make it an excellent solvent for the low‐temperature solution growth method used to create single crystals of BNA with orthorhombic structure studied through single crystal analysis. Methanol was used to harvest the 3×10 mm3 BNA single crystals, which are big, translucent yellow crystals. BNA, the subject compound, the exothermic and endothermic nature was

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Kersten, Damian J. C., and Martin Lutz. "The Missing Structures of Pasteur’s Aspartates." Crystals 15, no. 6 (2025): 521. https://doi.org/10.3390/cryst15060521.

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In his crystallographic research on chiral separation, Louis Pasteur reported the crystals of the sodium salts of enantiopure and racemic aspartic acid. Their atomic structure remained unknown to this day. In the present article, the two crystal structures are reported. The X-ray diffraction of both crystals was severely affected by twinning. Their crystal packing is very similar and can be described as a three-dimensional coordination network. A decomposition of the structures into layers helps to explain the twinning as stacking faults. In the enantiopure crystal, the layers are parallel to

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Sokolova, Elena Cámara, Frank C. Hawthorne, and Yassir Abdu. "From structure topology to chemical composition. VII. Titanium silicates: the crystal structure and crystal chemistry of jinshajiangite." European Journal of Mineralogy 21, no. 4 (2009): 871–83. http://dx.doi.org/10.1127/0935-1221/2009/0021-1945.

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Miehe, Gerhard, and Heribert Graetsch. "Crystal structure of moganite: a new structure type for silica." European Journal of Mineralogy 4, no. 4 (1992): 693–706. http://dx.doi.org/10.1127/ejm/4/4/0693.

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Han, Yanqiang, Hongyuan Luo, Qianqian Lu, et al. "Quantum Mechanical-Based Stability Evaluation of Crystal Structures for HIV-Targeted Drug Cabotegravir." Molecules 26, no. 23 (2021): 7178. http://dx.doi.org/10.3390/molecules26237178.

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The long-acting parenteral formulation of the HIV integrase inhibitor cabotegravir (GSK744) is currently being developed to prevent HIV infections, benefiting from infrequent dosing and high efficacy. The crystal structure can affect the bioavailability and efficacy of cabotegravir. However, the stability determination of crystal structures of GSK744 have remained a challenge. Here, we introduced an ab initio protocol to determine the stability of the crystal structures of pharmaceutical molecules, which were obtained from crystal structure prediction process starting from the molecular diagra

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Hostettler, Marc, and Dieter Schwarzenbach. "The structure of orange HgI2. II. Diamond-type structure and twinning." Acta Crystallographica Section B Structural Science 58, no. 6 (2002): 914–20. http://dx.doi.org/10.1107/s0108768102016191.

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The metastable orange crystals of HgI_2 comprise three different crystal structures all of which are built from corner-linked Hg_4I_{10} supertetrahedra. Two of the structures are end members with the maximum degree of order (MDO) of a polytypic layer structure. In this paper, the third structure (D) determined from X-ray diffraction, a crystal chemical discussion of the four known tetrahedral HgI_2 structures, and a twinning model are presented. All the various diffraction results published during the past 70 years are now explained. The Hg_4I_{10} supertetrahedra of the tetragonal structure

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Yamada, Y., J. Ye, S. Horii, A. Matsushita, and S. Kubo. "Crystal structure in PrBa2Cu4O8 single crystals." Journal of Physics and Chemistry of Solids 62, no. 1-2 (2001): 191–94. http://dx.doi.org/10.1016/s0022-3697(00)00126-8.

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Hart, M. "`Perfect' crystals in crystal structure analysis." Acta Crystallographica Section B Structural Science 51, no. 4 (1995): 483–85. http://dx.doi.org/10.1107/s0108768195000309.

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Sun, Zhenjie. "Application of third-order nonlinear optical materials in complex crystalline chemical reactions of borates." Nonlinear Engineering 11, no. 1 (2022): 609–14. http://dx.doi.org/10.1515/nleng-2022-0234.

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Abstract In order to explore the application of third-order nonlinear optical (NLO) materials in complex borate crystalline chemical reactions, the laser light source with limited wavelength range can be extended to ultraviolet (UV) and deep UV region by using NLO crystal materials and frequency conversion technology, which has become a hot research direction of deep UV light source. The experimental results show that the UV cutoff edge of the grown KLi(HC3N3O3)·2H2O crystal is 237 nm. The refractive index of the crystal was measured by prism coupling technique, and the Sellmeier equation of t

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Cao, Wudi, and Yanting Wang. "Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation." Crystals 9, no. 1 (2019): 26. http://dx.doi.org/10.3390/cryst9010026.

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Five distinct crystal structures, based on experimental data or constructed manually, of ionic liquid [C14Mim][NO3] were heated in NPT molecular dynamics simulations under the same pressure such that they melted into the liquid crystal (LC) phase and then into the liquid phase. It was found that the more entropy-favored structure had a higher solid-LC transition temperature: Before the transition into the LC, all systems had to go through a metastable state with the side chains almost perpendicular to the polar layers. All those crystals finally melted into the same smectic-A LC structure irre

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Xu, Hongliang. "Structure determination from X-ray powder diffraction data at low resolution." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C143. http://dx.doi.org/10.1107/s2053273314098568.

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Knowledge of the structural arrangement of atoms in solids is necessary to facilitate the study of their properties. The best and most detailed structural information is obtained when the diffraction pattern of a single crystal a few tenths of a millimeter in each dimension is analyzed, but growing high-quality crystals of this size is often difficult, sometimes impossible. However, many crystallization experiments that do not yield single crystals do yield showers of randomly oriented micro-crystals that can be exposed to X-rays simultaneously to produce a powder diffraction pattern. Direct M

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Obata, Shigeaki, Mitsuaki Sato, and Hitoshi Goto. "Theoretical Prediction of Crystal Polymorphs for Organic Molecules." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1626. http://dx.doi.org/10.1107/s2053273314083739.

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Crystal structure prediction is one of the useful theoretical tools for designing and synthesizing new materials in pharmaceutical therapeutics and industrial electronics. Furthermore, the prediction can provide immense valuable scientific knowledge on a crystal growth, polymorphism and many properties of organic molecular crystals. Therefore, we have started the development of high-speed and high-accurate prediction method for organic molecular crystal structures [1,2]. In this work, we demonstrate the theoretical predictions of crystal structures of fourteen target molecules that were used i

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