DOI: 10.17188/1695054
title: Materials Data on Li2V2Cr(PO4)3 by Materials Project

description: Li2V2Cr(PO4)3 crystallizes in the monoclinic C2 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 six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.67 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.09 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 2.11–2.26 Å. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two VO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.09–2.32 Å. There are four 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 four VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There is two shorter (1.53 Å) and two longer (1.59 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 two equivalent CrO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V2+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V2+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V2+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one V2+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom.