DOI: 10.17188/1298910
title: Materials Data on Li2VCr3O8 by Materials Project

description: Li2VCr3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.13–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with two LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with three VO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of V–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with two OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr3+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with three OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with three OLiCr3 trigonal pyramids, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two V5+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with two OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with two OLiCr3 trigonal pyramids, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, and edges with three OLi2VCr2 square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+, two V5+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two OLi2Cr3 square pyramids, edges with five OLi2VCr2 square pyramids, and edges with two OLiCr3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, and edges with three OLi2VCr2 square pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid.