Bond softness sensitive bond-valence parameters for crystal structure plausibility tests

Based on a description of bond valence as a function of valence electron density, a systematic bond softness sensitive approach to determine bond-valence parameters and related quantities such as coordination numbers is elaborated and applied to determine bond-valence parameters for 706 cation–anion...

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Bibliographic Details
Published in:IUCrJ Vol. 4; no. 5; pp. 614 - 625
Main Authors: Chen, Haomin, Adams, Stefan
Format: Journal Article
Language:English
Published: England International Union of Crystallography 01.09.2017
Subjects:
Anions
bond softness
bond-valence method
bond-valence parameters
Cations
Chemical bonds
Coordination numbers
crystal radii
Crystal structure
Electron density
Parameter sensitivity
Properties
Research Papers
Simulation
Softness
Testing
Valence (Chemistry)
crystal radii
bond-valence method
coordination numbers
bond-valence parameters
bond softness
ISSN:2052-2525, 2052-2525
Online Access:Get full text
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Summary:Based on a description of bond valence as a function of valence electron density, a systematic bond softness sensitive approach to determine bond-valence parameters and related quantities such as coordination numbers is elaborated and applied to determine bond-valence parameters for 706 cation–anion pairs. While the approach is closely related to the earlier softBV parameter set, the new softNC1 parameters proposed in this work may be simpler to apply in plausibility checks of crystal structures, as they follow the first coordination shell convention. The performance of this softNC1 bond-valence parameter set is compared with that of the previously derived softBV parameter set that also factors in contributions from higher coordination shells, and with a benchmarking parameter set that has been optimized following the conventional choice of a universal value of the bond-valence parameter b . The results show that a systematic adaptation of the bond-valence parameters to the bond softness leads to a significant improvement in the bond-valence parameters, particularly for bonds involving soft anions, and is safer than individual free refinements of both R 0 and b from a limited number of reference cation environments.
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ISSN:2052-2525
2052-2525
DOI:10.1107/S2052252517010211