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Issue 1, 2004
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Charge density analysis of two polymorphs of antimony(III) oxide

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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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Publication details

The article was received on 08 Oct 2003, accepted on 10 Nov 2003 and first published on 24 Nov 2003


Article type: Paper
DOI: 10.1039/B312550E
Citation: 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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