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

*Corresponding author for this work

Research output: Contribution to journalArticle

10 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 languageEnglish (US)
Pages (from-to)612-615
Number of pages4
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume70
Issue number3
DOIs
StatePublished - Jun 2014

Keywords

  • apatites
  • dynamic lattice instability
  • structural transitions

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Metals and Alloys
  • Materials Chemistry

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