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Crystal structures and electronic structures of SrSiSe3 and BaGeSe3 [PDF]

RSC Advances
The structural diversity of ternary chalcogenides with the ABQ3 stoichiometry remains incompletely understood, particularly in systems where computational predictions have proposed structures that differ from experimentally accessible phases.
Tristan Licskai, Abdeljalil Assoud, Ehsan Niknam, Holger Kleinke   +3 more
doaj   +2 more sources

Feature Fusion Deep Learning Model for Defects Prediction in Crystal Structures

Crystals, 2022
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.
Abeer Abdulaziz Alarfaj, Hanan Ahmed Hosni Mahmoud   +1 more
doaj   +1 more source

Crystal structures of 4-(2/3-methoxyphenoxy)phthalonitrile

Acta Crystallographica Section E: Crystallographic Communications, 2023
The syntheses and crystal structures are reported of 4-phenoxy-substituted phthalonitriles with methoxy groups in the ortho- and meta-positions of the terminal benzene rings, respectively, namely, 4-(2-methoxyphenoxy)phthalonitrile and 4-(3 ...
Dmitry Erzunov, Anastasia Rassolova, Roman Rumyantsev, Vladimir Maizlish, Tatiana Tikhomirova, Arthur Vashurin   +5 more
doaj   +1 more source

Crystal structures of 3-halo-2-organochalcogenylbenzo[b]chalcogenophenes

Acta Crystallographica Section E: Crystallographic Communications, 2022
The structure of the title compounds 3-bromo-2-(phenylsulfanyl)benzo[b]thiophene (C14H9BrS2; 1), 3-iodo-2-(phenylsulfanyl)benzo[b]thiophene (C14H9IS2; 2), 3-bromo-2-(phenylselanyl)benzo[b]selenophene (C14H9BrSe2; 3), and 3-iodo-2-(phenylselanyl)benzo[b ...
Eduardo Q. Luz, Francielli S. Santana, Gabriel L. Silverio, Suelen C. M. C. Tullio, Bianca Iodice, Liziê D. T. Prola, Ronilson V. Barbosa, Daniel S. Rampon   +7 more
doaj   +1 more source

Comparing crystal structures with symmetry and geometry

npj Computational Materials, 2021
Measuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an infinite number of ways to mathematically relate two crystal structures, only a few are physically ...
John C. Thomas, Anirudh Raju Natarajan, Anton Van der Ven   +2 more
doaj   +1 more source

Crystal structures of three 6-aryl-2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazoles

Acta Crystallographica Section E: Crystallographic Communications, 2020
Three title compounds, namely, 2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole, C26H19ClN4S, (I), 2-(4-chlorobenzyl)-6-(4-fluorophenyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole, C26H18ClFN4S, (II ...
Sadashivamurthy Shamanth, Kempegowda Mantelingu, Haruvegowda Kiran Kumar, Hemmige S. Yathirajan, Sabine Foro, Christopher Glidewell   +5 more
doaj   +1 more source

Crystal Structures of Furazanes

Crystals, 2015
Several nitrogen-rich salts of 3-nitramino-4-nitrofurazane and dinitraminoazoxyfurazane were synthesized and characterized by various spectroscopic methods.
Thomas M. Klapötke, Philipp C. Schmid, Jörg Stierstorfer   +2 more
doaj   +1 more source

Crystal structures of (S)-(+)-5-(3-bromo/chloro-4-isopropoxyphenyl)-5-methylimidazolidine-2,4-dione

Acta Crystallographica Section E: Crystallographic Communications, 2016
In (S)-(+)-5-(3-bromo-4-isopropoxyphenyl)-5-methylimidazolidine-2,4-dione, C13H15BrN2O3, (I), the hydantoin groups are connected via intermolecular N—H...O hydrogen bonds, forming a terraced sheet structure.
Shigeru Ohba, Minoru Koura, Hisashi Sumida, Kimiyuki Shibuya   +3 more
doaj   +1 more source

Anisotropic Thermal Expansion and Electronic Structure of LiInSe₂

Molecules, 2022
Optical quality cm-sized LiInSe2 crystals were grown using the Bridgman–Stockbarger method, starting from pure element reagents, under the conditions of a low temperature gradient of 5–6 degrees/cm and a slight melt overheating.
Victor V. Atuchin, Ludmila I. Isaenko, Sergei I. Lobanov, Alina A. Goloshumova, Maxim S. Molokeev, Zhaoming Zhang, Xingyu Zhang, Xingxing Jiang, Zheshuai Lin   +8 more
doaj   +1 more source

Crystal structures of two 2,9-dithia-13-azadispiro[4.1.47.35]tetradecan-6-ones

Acta Crystallographica Section E: Crystallographic Communications, 2015
In the title compounds 4,11-dihydroxy-13-methyl-1,8-di-p-tolyl-2,9-dithia-13- azadispiro[4.1.47.35]tetradecan-6-one, C26H31NO3S2, (I), and 13-benzyl-4,11-dihydroxy-1,8-bis(4-methylphenyl)-2,9-dithia-13-azadispiro[4.1.47.35]tetradecan-6-one, C32H35NO3S2, (
Vijayan Viswanathan, Shanmugavel Bharkavi, Subbu Perumal, Devadasan Velmurugan   +3 more
doaj   +1 more source