Materials Data on Li3Cr(PO4)2 by Materials Project

Abstract

Li3Cr(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.01–2.07 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 three equivalent CrO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.