DOI: 10.17188/1299841
title: Materials Data on Li4Mn3V3Cr2O16 by Materials Project

description: Li4V3Cr2Mn3O16 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 CrO6 octahedra, corners with four VO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.97 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four MnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.96–2.03 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 two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Cr–O bond distances ranging from 2.02–2.13 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Cr–O bond distances ranging from 2.01–2.11 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 CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 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 Cr+3.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+3.50+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with four OLiMnV2 tetrahedra, edges with two OLiMnVCr tetrahedra, and an edgeedge with one OLiMnV2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two V5+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with four OLiMnV2 tetrahedra, a cornercorner with one OLiMnVCr trigonal pyramid, edges with two OLiMnVCr tetrahedra, and an edgeedge with one OLiV2Cr trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with four OLiMnVCr tetrahedra and corners with five OLiV2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn2+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with three OLiMnV2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, an edgeedge with one OLiMnVCr tetrahedra, and edges with two OLiV2Cr trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with three OLiMnV2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, an edgeedge with one OLiMnVCr tetrahedra, and edges with two OLiV2Cr trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr trigonal pyramids that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMnVCr tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with two equivalent OLiMn2V tetrahedra, corners with two OLiMnV2 trigonal pyramids, and an edgeedge with one OLiMnVCr trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom.