Materials Data on LiCr4(PO4)3 by Materials Project

Abstract

LiCr4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Li–O bond lengths. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.75 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.64 Å. In the third Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.