Synthesis and structure of LiCaPO4 by combined X-ray and neutron powder diffraction

Philip Lightfoot, Marian C. Pienkowski, Peter G. Bruce, Isaac Abrahams

Research output: Contribution to journalLiterature review

Abstract

LiCaPO4 has been synthesized and characterized by combined X-ray and neutron powder diffraction. The phase adopts the trigonal space group P3,c, a=7.5247(1) Å, c=9.9657(2) Å. The structure is composed of a threedimensional framework of vertex-sharing LIO4 and PO4 tetrahedra enclosing five-sided channels running parallel to the c axis, which are occupied by the Ca2+ ions. This structure is isotypic with LiNaSO4 but is believed to be novel amongst phosphates. The combined use of X-ray and neutron scattering is found to improve significantly the determination of both the light (Li) and heavy (Ca) atom positional and thermal parameters, and it is proposed that this strategy may be useful in the structural characterization of more complex lithium-containing solids, containing heavier elements of similar neutron scattering length such as La and Sr, where neutron diffraction alone is insufficient to determine the site ordering uniquely.

Original languageEnglish
Pages (from-to)1061-1063
Number of pages3
JournalJournal of Materials Chemistry
Volume1
Issue number6
Publication statusPublished - 1991

Keywords

  • Lithium calcium phosphate
  • Neutron diffraction
  • Powder diffraction
  • Solid electrolyte

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    Lightfoot, P., Pienkowski, M. C., Bruce, P. G., & Abrahams, I. (1991). Synthesis and structure of LiCaPO4 by combined X-ray and neutron powder diffraction. Journal of Materials Chemistry, 1(6), 1061-1063.