Materials Data on LiVCrO4 by Materials Project
LiVCrO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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, edges with two LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four VO6 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 10–16°. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three 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 9–20°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. There are three 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, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 1.85–2.04 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 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 9–18°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 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 11–16°. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two V5+, and one Cr2+ atom to form OLi2V2Cr square pyramids that share corners with two OLi2VCr2 square pyramids, corners with two equivalent OLiVCr2 trigonal pyramids, edges with five OLi2VCr2 square pyramids, and an edgeedge with one OLiVCr2 trigonal pyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr2+ atoms. In the third O2- site, O2- is bonded to two Li1+, one V5+, and two Cr2+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with three OLiVCr2 trigonal pyramids, and edges with five OLi2V2Cr square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr2+ atom. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Cr2+ atoms to form OLiVCr2 trigonal pyramids that share corners with seven OLi2VCr2 square pyramids, edges with three OLi2V2Cr square pyramids, and an edgeedge with one OLiVCr2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+, two V5+, and one Cr2+ atom to form OLi2V2Cr square pyramids that share corners with two OLi2VCr2 square pyramids, corners with two OLiVCr2 trigonal pyramids, edges with five OLi2V2Cr square pyramids, and edges with two OLiVCr2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one V5+, and two Cr2+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with three OLiVCr2 trigonal pyramids, and edges with five OLi2V2Cr square pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr2+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr2+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2V2Cr square pyramids, corners with two equivalent OLiVCr2 trigonal pyramids, edges with five OLi2VCr2 square pyramids, and an edgeedge with one OLiVCr2 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, and two Cr2+ atoms to form OLiVCr2 trigonal pyramids that share corners with seven OLi2V2Cr square pyramids, edges with three OLi2V2Cr square pyramids, and an edgeedge with one OLiVCr2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Li1+, two V5+, and one Cr2+ atom to form OLi2V2Cr square pyramids that share corners with two OLi2V2Cr square pyramids, corners with two OLiVCr2 trigonal pyramids, edges with five OLi2V2Cr square pyramids, and edges with two OLiVCr2 trigonal pyramids.