Electronically driven structural transitions in A 10(PO 4)6F2 apatites (A = Ca, Sr, Pb, Cd and Hg)

Prasanna V. Balachandran; Krishna Rajan; James M. Rondinelli

doi:10.1107/S2052520614003710

Electronically driven structural transitions in A ₁₀(PO ₄)₆F₂ apatites (A = Ca, Sr, Pb, Cd and Hg)

Prasanna V. Balachandran
, Krishna Rajan
, James M. Rondinelli

Department of Materials Design and Innovation

Drexel University

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

12 Scopus citations

Abstract

It is shown that there is a dynamic lattice instability in the aristotype P6₃/m structure of A₁₀(PO₄)₆F ₂ apatites containing divalent A-site Cd or Hg cations with (n-1)d ¹⁰ ns ⁰ electronic configurations. The distortion to a low-symmetry triclinic structure is driven by an electronic mechanism rather than from ionic size mismatch. Our theoretical work provides key insights into the role of the electronic configurations of A cations in fluorapatites.

Original language	English
Pages (from-to)	612-615
Number of pages	4
Journal	Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume	70
Issue number	3
DOIs	https://doi.org/10.1107/S2052520614003710
State	Published - Jun 2014

Keywords

apatites
dynamic lattice instability
structural transitions

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10.1107/S2052520614003710

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abstract = "It is shown that there is a dynamic lattice instability in the aristotype P63/m structure of A10(PO4)6F 2 apatites containing divalent A-site Cd or Hg cations with (n-1)d 10 ns 0 electronic configurations. The distortion to a low-symmetry triclinic structure is driven by an electronic mechanism rather than from ionic size mismatch. Our theoretical work provides key insights into the role of the electronic configurations of A cations in fluorapatites.",

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AU - Balachandran, Prasanna V.

AU - Rajan, Krishna

AU - Rondinelli, James M.

PY - 2014/6

Y1 - 2014/6

N2 - It is shown that there is a dynamic lattice instability in the aristotype P63/m structure of A10(PO4)6F 2 apatites containing divalent A-site Cd or Hg cations with (n-1)d 10 ns 0 electronic configurations. The distortion to a low-symmetry triclinic structure is driven by an electronic mechanism rather than from ionic size mismatch. Our theoretical work provides key insights into the role of the electronic configurations of A cations in fluorapatites.

AB - It is shown that there is a dynamic lattice instability in the aristotype P63/m structure of A10(PO4)6F 2 apatites containing divalent A-site Cd or Hg cations with (n-1)d 10 ns 0 electronic configurations. The distortion to a low-symmetry triclinic structure is driven by an electronic mechanism rather than from ionic size mismatch. Our theoretical work provides key insights into the role of the electronic configurations of A cations in fluorapatites.

KW - apatites

KW - dynamic lattice instability

KW - structural transitions

UR - https://www.scopus.com/pages/publications/84902104208

U2 - 10.1107/S2052520614003710

DO - 10.1107/S2052520614003710

M3 - Article

AN - SCOPUS:84902104208

SN - 2052-5192

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EP - 615

JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

IS - 3

ER -

Electronically driven structural transitions in A ₁₀(PO ₄)₆F₂ apatites (A = Ca, Sr, Pb, Cd and Hg)

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