DOI: 10.17188/1312536
title: Materials Data on Li4V5Sn3O16 by Materials Project

description: Li4V5Sn3O16 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 four SnO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.01–2.17 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 1.78–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two SnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. 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 five SnO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 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 50–55°. There are a spread of V–O bond distances ranging from 2.08–2.18 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 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 2.05–2.10 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 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 V–O bond distances ranging from 2.10–2.12 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. In the third Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with five 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 2.06–2.14 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+, two V+4.40+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Sn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Sn2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Sn2+ atoms to form distorted OLiVSn2 tetrahedra that share corners with four OLiV2Sn tetrahedra and a cornercorner with one OLiV3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Sn2+ atom to form distorted OLiV2Sn tetrahedra that share corners with four OLiV2Sn tetrahedra and an edgeedge with one OLiV3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Sn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Sn2+ atom to form distorted OLiV2Sn tetrahedra that share corners with three OLiVSn2 tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and an edgeedge with one OLiV2Sn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Sn2+ atom to form distorted OLiV2Sn tetrahedra that share corners with three OLiVSn2 tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and an edgeedge with one OLiV2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Sn2+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three V+4.40+ atoms to form distorted OLiV3 trigonal pyramids that share corners with six 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+, two V+4.40+, and one Sn2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Sn2+ atom to form distorted OLiV2Sn tetrahedra that share corners with three OLiV2Sn tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and an edgeedge with one OLiV3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Sn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Sn2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V+4.40+ atoms to form distorted OLiV3 tetrahedra that share corners with three OLiV2Sn tetrahedra, corners with two equivalent OLiV3 trigonal pyramids, and an edgeedge with one OLiV2Sn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Sn2+ atom.