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

Richard M. Thompson, Robert T. Downs

Research output: Contribution to journalArticle

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Abstract

A parameter, Ucp, 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 Ucp 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, Ucp and the ideal radius. Changes in structures due to temperature, pressure and compositional effects were characterized in terms of these parameters.

Original languageEnglish (US)
Pages (from-to)119-127
Number of pages9
JournalActa Crystallographica Section B: Structural Science
Volume57
Issue number2
DOIs
StatePublished - Apr 1 2001

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ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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