Electronically driven structural transitions in A10(PO4)6F2 apatites (A = Ca, Sr, Pb, Cd and Hg)

Balachandran, P.V.; Rajan, K.; Rondinelli, J.M.

doi:10.1107/S2052520614003710

Electronically driven structural transitions in A₁₀(PO₄)₆F₂ apatites (A = Ca, Sr, Pb, Cd and Hg)

P. V. Balachandran, K. Rajan and J. M. Rondinelli

It is shown that there is a dynamic lattice instability in the aristotype P6₃/m structure of A₁₀(PO₄)₆F₂ apatites containing divalent A-site Cd or Hg cations with (n - 1)d¹⁰ns⁰ electronic configurations. The distortion to a low-symmetry $P\bar{1}$ 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.

Keywords: structural transitions; apatites; dynamic lattice instability.

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	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520614003710/ps5032sup1.pdf Table of electronic configurations of pseudopotentials used and figure showing the low-energy zone-center phonons for Zn10(PO4)6F2
	Text file https://doi.org/10.1107/S2052520614003710/ps5032sup2.txt CIF file for Ca10(PO4)6F2 apatite in its ground state P63/m hexagonal symmetry from DFT
	Text file https://doi.org/10.1107/S2052520614003710/ps5032sup3.txt CIF file for Cd10(PO4)6F2 apatite in its aristotype P63/m hexagonal symmetry from DFT
	Text file https://doi.org/10.1107/S2052520614003710/ps5032sup4.txt CIF file for Cd10(PO4)6F2 apatite in its ground state P1 triclinic symmetry from DFT
	Text file https://doi.org/10.1107/S2052520614003710/ps5032sup5.txt CIF file for Hg10(PO4)6F2 apatite in its aristotype P63/m hexagonal symmetry from DFT
	Text file https://doi.org/10.1107/S2052520614003710/ps5032sup6.txt CIF file for Hg10(PO4)6F2 apatite in its ground state P1 triclinic symmetry from DFT
	Text file https://doi.org/10.1107/S2052520614003710/ps5032sup7.txt CIF file for Sr10(PO4)6F2 apatite in its ground state P63/mhexagonal symmetry from DFT
	Text file https://doi.org/10.1107/S2052520614003710/ps5032sup8.txt CIF file for Zn10(PO4)6F2 apatite in its ground state P63/m hexagonal symmetry from DFT
	Text file https://doi.org/10.1107/S2052520614003710/ps5032sup9.txt CIF file for Pb10(PO4)6F2 apatite in its ground state P63/m hexagonal symmetry from DFT

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Electronically driven structural transitions in A₁₀(PO₄)₆F₂ apatites (A = Ca, Sr, Pb, Cd and Hg)

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