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Determining the crystal structure of Sr5(PO4)3Br, a new compound in the apatite series, by powder diffraction modeling

Published online by Cambridge University Press:  10 January 2013

Dagmar Nötzold  and
Harm Wulff
Dagmar Nötzold
Affiliation:
Department of Chemistry, E.-M.-Arndt-University Greifswald, Soldtmannstrasse 16, D-17489 Greifswald, Germany
Harm Wulff
Affiliation:
Department of Chemistry, E.-M.-Arndt-University Greifswald, Soldtmannstrasse 16, D-17489 Greifswald, Germany
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Abstract

Pentastrontium bromidephosphate, Sr5(PO4)3Br, was prepared by solid state reaction. The crystal structure of polycrystalline Sr5(PO4)3Br was refined from X-ray powder diffraction data by the Rietveld method using the structure model of Sr5(PO4)3Cl single crystals. Sr5(PO4)3Br is isostructural with Sr5(PO4)3Cl. The space group is P63/m. The cell parameters are a0=9.9641(1) Å, c0=7.2070(1) Å, α=β=90°, γ=120°, Z=2, d(calc)=4.27 g/cm3, and d(expt)=4.10 g/cm3. Atomic parameters are given. Final values are Rp=10.9%, Rwp=14.3%, and S=1.28. The figure of merit is F30=58 (0.013, 39).

Information

Type
Research Article
Information
Powder Diffraction , Volume 13 , Issue 2 , June 1998 , pp. 70 - 73
Copyright
Copyright © Cambridge University Press 1998

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