DOI: 10.17188/1306321
title: Materials Data on LiCr4(PO4)3 by Materials Project

description: LiCr4(PO4)3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) Li–O bond lengths. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cr–O bond distances ranging from 2.03–2.21 Å. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.94–2.57 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one CrO5 trigonal bipyramid, edges with two equivalent CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.11–2.64 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one CrO5 trigonal bipyramid, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded to three Cr2+ and one P5+ atom to form distorted edge-sharing OCr3P tetrahedra. In the third O2- site, O2- is bonded to three Cr2+ and one P5+ atom to form distorted edge-sharing OCr3P tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom.