DOI: 10.17188/1299414
title: Materials Data on Li4Mn3V2Cr3O16 by Materials Project

description: Li4V2Cr3Mn3O16 is Spinel-derived structured and 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 four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four CrO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 1.79–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Li–O bond distances ranging from 1.77–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four MnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.96–2.03 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 two equivalent CrO6 octahedra, corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–O bond distances ranging from 1.82–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.90–2.16 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 two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr4+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, one V5+, and two Cr4+ atoms to form distorted OLiVCr2 tetrahedra that share corners with two equivalent OLiMnCr2 tetrahedra, corners with three OLiMnVCr trigonal pyramids, and edges with three OLiMnVCr trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with five OLiMnCr2 tetrahedra, a cornercorner with one OLiMnVCr trigonal pyramid, an edgeedge with one OLiVCr2 tetrahedra, and edges with two OLiMnVCr trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form distorted OLiMnCr2 tetrahedra that share corners with two equivalent OLiVCr2 tetrahedra and corners with seven OLiMnCr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Mn2+ atoms to form distorted corner-sharing OLiMn2Cr tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr4+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr4+, and one Mn2+ atom to form distorted OLiMnVCr trigonal pyramids that share corners with three OLiVCr2 tetrahedra, corners with two OLiMnVCr trigonal pyramids, an edgeedge with one OLiVCr2 tetrahedra, and edges with two OLiMnVCr trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Cr4+, and one Mn2+ atom to form distorted OLiMnVCr trigonal pyramids that share corners with three OLiVCr2 tetrahedra, corners with two OLiMnVCr trigonal pyramids, an edgeedge with one OLiVCr2 tetrahedra, and edges with two OLiMnVCr trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr4+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with three OLiMn2Cr tetrahedra, corners with two OLiMnCr2 trigonal pyramids, an edgeedge with one OLiMn2V tetrahedra, and edges with two OLiMn2Cr trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Cr4+, and one Mn2+ atom to form distorted OLiMnVCr trigonal pyramids that share corners with four OLiMn2Cr tetrahedra, a cornercorner with one OLiMnCr2 trigonal pyramid, edges with two OLiMn2V tetrahedra, and an edgeedge with one OLiMn2Cr trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Mn2+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with four OLiVCr2 tetrahedra, corners with two OLiMnVCr trigonal pyramids, edges with two OLiMn2V tetrahedra, and an edgeedge with one OLiMnVCr trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr4+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn2+ atoms to form distorted OLiMn2V tetrahedra that share corners with three OLiMn2Cr tetrahedra, corners with two OLiMnCr2 trigonal pyramids, an edgeedge with one OLiMnVCr tetrahedra, and edges with two OLiMn2Cr trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr4+, and one Mn2+ atom.