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

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Predicted energies and structures of beta-Ca-3(PO4)(2). / Jay, E. E.; Michie, E. M.; Parfitt, D. et al.
In: Journal of Solid State Chemistry, Vol. 183, No. 10, 01.10.2010, p. 2261-2267.

Research output: Contribution to journal › Article › peer-review

HarvardHarvard

Jay, EE, Michie, EM, Parfitt, D, Rushton, MJD, Fong, SK, Mallinson, PM, Metcalfe, BL & Grimes, RW 2010, 'Predicted energies and structures of beta-Ca-3(PO4)(2)', Journal of Solid State Chemistry, vol. 183, no. 10, pp. 2261-2267. https://doi.org/10.1016/j.jssc.2010.08.008

APA

Jay, E. E., Michie, E. M., Parfitt, D., Rushton, M. J. D., Fong, S. K., Mallinson, P. M., Metcalfe, B. L., & Grimes, R. W. (2010). Predicted energies and structures of beta-Ca-3(PO4)(2). Journal of Solid State Chemistry, 183(10), 2261-2267. https://doi.org/10.1016/j.jssc.2010.08.008

CBE

Jay EE, Michie EM, Parfitt D, Rushton MJD, Fong SK, Mallinson PM, Metcalfe BL, Grimes RW. 2010. Predicted energies and structures of beta-Ca-3(PO4)(2). Journal of Solid State Chemistry. 183(10):2261-2267. https://doi.org/10.1016/j.jssc.2010.08.008

MLA

Jay, E. E. et al. "Predicted energies and structures of beta-Ca-3(PO4)(2)". Journal of Solid State Chemistry. 2010, 183(10). 2261-2267. https://doi.org/10.1016/j.jssc.2010.08.008

VancouverVancouver

Jay EE, Michie EM, Parfitt D, Rushton MJD, Fong SK, Mallinson PM et al. Predicted energies and structures of beta-Ca-3(PO4)(2). Journal of Solid State Chemistry. 2010 Oct 1;183(10):2261-2267. doi: 10.1016/j.jssc.2010.08.008

Author

Jay, E. E. ; Michie, E. M. ; Parfitt, D. et al. / Predicted energies and structures of beta-Ca-3(PO4)(2). In: Journal of Solid State Chemistry. 2010 ; Vol. 183, No. 10. pp. 2261-2267.

RIS

TY - JOUR

T1 - Predicted energies and structures of beta-Ca-3(PO4)(2)

AU - Jay, E. E.

AU - Michie, E. M.

AU - Parfitt, D.

AU - Rushton, M. J. D.

AU - Fong, S. K.

AU - Mallinson, P. M.

AU - Metcalfe, B. L.

AU - Grimes, R. W.

PY - 2010/10/1

Y1 - 2010/10/1

N2 - 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.

AB - 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.

U2 - 10.1016/j.jssc.2010.08.008

DO - 10.1016/j.jssc.2010.08.008

M3 - Erthygl

VL - 183

SP - 2261

EP - 2267

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

SN - 0022-4596

IS - 10

ER -