Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases
Тип публикации: Journal Article
Дата публикации: 2016-12-28
SCImago Q2
WOS Q1
БС1
SJR: 0.62
CiteScore: 5.6
Impact factor: 3.4
ISSN: 15287483, 15287505
General Chemistry
Condensed Matter Physics
General Materials Science
Краткое описание
We propose three independent methods for determining geometrical shape and topological type of local atomic environment in crystals that is represented as a coordination figure. The methods are based on comparison of the edge graphs of the simplified Voronoi polyhedra, maximizing volume of intersection of polyhedra, and comparison of angular fingerprints of polyhedra. We implemented the methods to the program package ToposPro and tested them on 9642 crystal structures of five-coordinated copper and zinc complexes. The methods showed good selectivity and coincidence. We discuss correlations of the coordination figure type with other structure descriptors and perspectives to use the obtained results in knowledge databases.
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Shevchenko A. P. et al. Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases // Crystal Growth and Design. 2016. Vol. 17. No. 2. pp. 774-785.
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Shevchenko A. P., Blatov I. A., Kitaeva E. V., Blatov V. A. Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases // Crystal Growth and Design. 2016. Vol. 17. No. 2. pp. 774-785.
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TY - JOUR
DO - 10.1021/acs.cgd.6b01630
UR - https://doi.org/10.1021/acs.cgd.6b01630
TI - Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases
T2 - Crystal Growth and Design
AU - Shevchenko, Alexander P.
AU - Blatov, Igor A.
AU - Kitaeva, Elena V.
AU - Blatov, Vladislav A.
PY - 2016
DA - 2016/12/28
PB - American Chemical Society (ACS)
SP - 774-785
IS - 2
VL - 17
SN - 1528-7483
SN - 1528-7505
ER -
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@article{2016_Shevchenko,
author = {Alexander P. Shevchenko and Igor A. Blatov and Elena V. Kitaeva and Vladislav A. Blatov},
title = {Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases},
journal = {Crystal Growth and Design},
year = {2016},
volume = {17},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/acs.cgd.6b01630},
number = {2},
pages = {774--785},
doi = {10.1021/acs.cgd.6b01630}
}
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MLA
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Shevchenko, Alexander P., et al. “Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases.” Crystal Growth and Design, vol. 17, no. 2, Dec. 2016, pp. 774-785. https://doi.org/10.1021/acs.cgd.6b01630.
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