Published in

International Union of Crystallography, Journal of Applied Crystallography, 2(32), p. 341-344, 1999

DOI: 10.1107/s0021889898010279

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VALMAP2.0: contour maps using the bond-valence-sum method

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

Full text: Unavailable

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Postprint: archiving allowed
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Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

VALMAP2.0 is a Microsoft-Windows-based program designed to assist material scientists in accurate structural investigations. The aim ofVALMAPis to calculate the sum of bond valences that a particular atom would have if it were placed at any arbitrary point in the crystal. By movement of this atom through all possible points, its valence-sum contour map can be displayed. Parameters of the bond-valence model are available and may be modified. The program was tested in a number of cases and two examples of applications are reported: (i) finding probable atom sites in crystal structures; (ii) displacive and order–disorder phase transition mechanisms, analysing steric effects.