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Structure Determination of Tl4V2O7 from Powder Diffraction Data using an Inel X-Ray PSD: Stereochemical Activity of Thallium(I) Lone Pair

Published online by Cambridge University Press:  10 January 2013

A. Jouanneaux,
O. Joubert,
M. Evain and
M. Ganne
A. Jouanneaux
Affiliation:
Institut des Matériaux de Nantes, 2 rue de la Houssinière, 44072 Nantes Cedex 03, France
O. Joubert
Affiliation:
Institut des Matériaux de Nantes, 2 rue de la Houssinière, 44072 Nantes Cedex 03, France
M. Evain
Affiliation:
Institut des Matériaux de Nantes, 2 rue de la Houssinière, 44072 Nantes Cedex 03, France
M. Ganne
Affiliation:
Institut des Matériaux de Nantes, 2 rue de la Houssinière, 44072 Nantes Cedex 03, France
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Abstract

The crystal structure of Tl4V2O7 is solved ab-initio from powder diffraction data collected in Debye-Scherrer geometry using an Inel X-ray Position Sensitive Detector. The structure has been determined from Rietveld analysis in space group ml, Z = 1, with a = 5.9388(2)Å and c = 7.7322(3)Å. The structure of Tl4V2O7 is built up from isolated V2O7 groups aligned along the trigonal c axis. Thallium atoms alternate along a 3-fold axis. The presence of stereochemically active lone pairs is demonstrated and their positions are calculated using a self-consistent electrostatic model. The influence of sample absorption is briefly discussed and the results are compared with those obtained in Bragg-Brentano geometry using flat-plate specimen.

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Type
Research Article
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Powder Diffraction , Volume 7 , Issue 4 , December 1992, pp. 206 - 211
Copyright
Copyright © Cambridge University Press 1992

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