DOI: 10.17188/1291928
title: Materials Data on LiCrPO4 by Materials Project

description: LiCrPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.54 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one CrO5 square pyramid, corners with four PO4 tetrahedra, corners with two equivalent CrO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one CrO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with two equivalent CrO5 square pyramids, corners with three PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 2.02–2.28 Å. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with three PO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.31 Å. 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 two equivalent CrO5 square pyramids, a cornercorner with one CrO5 trigonal bipyramid, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one CrO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO5 square pyramid, corners with two equivalent CrO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted corner-sharing OLi2CrP trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr2+, and one P5+ atom to form distorted OLiCr2P trigonal pyramids that share corners with two equivalent OLi2CrP trigonal pyramids and an edgeedge with one OLiCr2P trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.