Quantifying distortion from ideal closest-packing in a crystal structure with analysis and application

Richard M. Thompson; Robert T. Downs

doi:10.1107/S0108768100016979

Quantifying distortion from ideal closest-packing in a crystal structure with analysis and application

Richard M. Thompson
, Robert T. Downs

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

Abstract

A parameter, U_cp, that quantifies the distortion of the anion skeleton in a crystal from ideal closest-packing has been developed. It is a measure of the average isotropic displacement of the observed anions from their ideal equivalents. An ideal closest-packed structure can be fit to an observed structure by varying the radius of the ideal spheres, orientation and translation, such that U_cp is minimized. Ideal structures were fit to the M1M2TO₄ polymorphs, pyroxenes and kyanite. The distortions of these crystals were analyzed in terms of the two parameters, U_cp and the ideal radius. Changes in structures due to temperature, pressure and compositional effects were characterized in terms of these parameters.

Original language	English (US)
Pages (from-to)	119-127
Number of pages	9
Journal	Acta Crystallographica Section B: Structural Science
Volume	57
Issue number	2
DOIs	https://doi.org/10.1107/S0108768100016979
State	Published - Apr 2001
Externally published	Yes

ASJC Scopus subject areas

General Biochemistry, Genetics and Molecular Biology

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Quantifying distortion from ideal closest-packing in a crystal structure with analysis and application

Abstract

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