Issue 1, 2004
From the journal:

Dalton Transactions

Charge density analysis of two polymorphs of antimony(iii) oxide

Andrew E. Whitten,a   Birger Dittrich,b   Mark A. Spackman,*a   Peter Turnerc  and  Trevor C. Browna  

* Corresponding authors

a Chemistry, University of New England, Armidale, NSW, 2351, Australia
E-mail: mspackma@une.edu.au

b Institut für Kristallographie, Freie Universität Berlin, Takustr. 6, D-14195 Berlin, Germany

c Crystal Structure Analysis Facility, University of Sydney, NSW, 2006, Australia

Abstract

High-resolution X-ray diffraction data have been collected on the cubic polymorph of antimony(III) oxide (senarmontite) to determine the charge distribution in the crystal. The results are in quantitative agreement with crystal Hartree–Fock calculations for this polymorph, and have been compared with theoretical calculations on the orthorhombic polymorph (valentinite). Information about the nature of bonding and relative bond strengths in the two polymorphs has been extracted in a straightforward manner via topological analysis of the electron density. All the close contacts in both polymorphs are found to be similar in nature based on the value of the Laplacian, the magnitude of the electron density and the local energy density at the bond critical points, and these characterise the observed interactions as substantially polar covalent, similar to molecular calculation results on Si–O and Ge–O. Electrostatic potential isosurfaces reveal the octopolar nature of this function for senarmontite, and shed light on the observed packing arrangement of Sb4O6 molecules in the crystal.

Graphical abstract: Charge density analysis of two polymorphs of antimony(iii) oxide

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Article information

DOI
https://doi.org/10.1039/B312550E
Article type
Paper
Submitted
08 Oct 2003
Accepted
10 Nov 2003
First published
24 Nov 2003

Dalton Trans., 2004, 23-29

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Charge density analysis of two polymorphs of antimony(III) oxide

A. E. Whitten, B. Dittrich, M. A. Spackman, P. Turner and T. C. Brown, Dalton Trans., 2004, 23 DOI: 10.1039/B312550E

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