Materials Data on LiCr2(PO4)3 by Materials Project

Abstract

LiCr2(PO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.76 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.12 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.99 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (1.97 Å) and four longer (2.08 Å) Cr–O bond lengths. 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 three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is one shorter (1.52 Å) and three longer (1.55 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 three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the third 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 47–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom.