Predicted energies and structures of beta-Ca-3(PO4)(2)

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  • E. E. Jay
  • E. M. Michie
  • D. Parfitt
  • M. J. D. Rushton
    Imperial College London
  • S. K. Fong
  • P. M. Mallinson
  • B. L. Metcalfe
  • R. W. Grimes
One of the 6a cation sites of the beta-Ca-3(PO4)(2) structure has previously been described as half occupied. Here, classical static lattice techniques are used to model the different configurations that the Ca ions can exhibit over these Ca(4) 6a sites. All possible configurations in the single primitive unit cell and a hexagonal supercell 3(h) x 1 x 1 have been generated, along with configurationally averaged structures, that exhibit the experimentally reported R 3c symmetry. The lowest energy configuration of the primitive cell exhibits R 3 symmetry. Conversely, the lowest energy configurations derived from the hexagonal supercell, which are considerably more stable, exhibit P 3(1) and P 3(2) symmetries, which are isomorphic supergroups of R 3c. The implication of these simulations are discussed in terms of refined structural models of the material. Crown Copyright (C) 2010 Published by Elsevier Inc. All rights reserved.
Original languageUnknown
Pages (from-to)2261-2267
Number of pages7
JournalJOURNAL OF SOLID STATE CHEMISTRY
Volume183
Issue number10
DOIs
Publication statusPublished - 1 Oct 2010
Externally publishedYes
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