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The relationship between atomic displacement factors and structural parameters in silica polymorphs

Alberto Alberti
The relationship between atomic displacement factors and structural parameters in silica polymorphs
European Journal of Mineralogy (December 1996) 8 (6): 1311-1325

Abstract

Multiple linear regression analysis of the equivalent isotropic displacement factor, at room T, of oxygen atoms or silicon atoms as dependent variable, and of numerous structural parameters as independent variables, has been applied to a sample of 138 symmetrically independent O atoms and a sample of 71 symmetrical independent Si atoms from 7 phases of SiO (sub 2) . More than 80% of the variation of the equivalent isotropic displacement factor for Si is accounted for in terms of variation of structural parameters. A strong connection appears to exist between the thermal motions of O and Si and the type of chemical bond, with a positive correlation with the electrostatic site energy of O, and a negative correlation for Si. Both displacement factors are positively correlated to the fractional s-character of Si and O in the Si-O bond.


ISSN: 0935-1221
Serial Title: European Journal of Mineralogy
Serial Volume: 8
Serial Issue: 6
Title: The relationship between atomic displacement factors and structural parameters in silica polymorphs
Author(s): Alberti, Alberto
Affiliation: Universita di Ferrara, Istituto di Mineralogia, Ferrara, Italy
Pages: 1311-1325
Published: 199612
Text Language: English
Publisher: Schweizerbart'sche Verlagsbuchhandlung (Naegele u. Obermiller), Stuttgart, Federal Republic of Germany
References: 40
Accession Number: 1997-018107
Categories: Mineralogy of silicates
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: 8 tables
Country of Publication: Germany
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Reference includes data from Mineralogical Abstracts, United KingdomTwickenhamUKUnited Kingdom
Update Code: 199706
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