DOI: 10.17188/1305095
title: Materials Data on Li4V3Cr2Sn3O16 by Materials Project

description: Li4V3Cr2Sn3O16 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 SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.14 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 1.77–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.78–2.03 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 VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 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 four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.02–2.12 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, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cr–O bond distances ranging from 2.07–2.14 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 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+2.50+, and one Sn+2.67+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.50+, and two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn+2.67+ atoms to form distorted corner-sharing OLiVSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiV2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+2.50+, and two Sn+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+2.50+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with three OLiVSn2 tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+2.50+ atom to form distorted OLiV2Cr tetrahedra that share corners with two equivalent OLiV2Sn tetrahedra and corners with two equivalent OLiV2Cr trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom.