DOI: 10.17188/1305526
title: Materials Data on Li4V2Co3Sn3O16 by Materials Project

description: Li4V2Co3Sn3O16 is Hausmannite-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, corners with five CoO6 octahedra, and corners with three equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two CoO6 octahedra, corners with two equivalent VO5 square pyramids, an edgeedge with one CoO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Li–O bond distances ranging from 1.85–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 1.82–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.33 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of V–O bond distances ranging from 1.76–2.00 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO5 square pyramids, corners with four LiO4 tetrahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.01–2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, an edgeedge with one VO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.24 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, an edgeedge with one VO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.27 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one VO5 square pyramid, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.06–2.20 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one VO5 square pyramid, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.06–2.21 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four CoO6 octahedra, an edgeedge with one VO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.21 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 Co2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co2+, and two Sn4+ atoms to form distorted corner-sharing OLiCoSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form corner-sharing OLiCo2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Co2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Co2+, and one Sn4+ atom to form distorted OLiVCoSn tetrahedra that share corners with three OLiCoSn2 tetrahedra, a cornercorner with one OLiCo2Sn trigonal pyramid, and an edgeedge with one OLiVCoSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Co2+, and one Sn4+ atom to form distorted OLiVCoSn tetrahedra that share corners with three OLiCoSn2 tetrahedra, a cornercorner with one OLiCo2Sn trigonal pyramid, and an edgeedge with one OLiVCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Co2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Co2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Co2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form distorted corner-sharing OLiCo2Sn trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Co2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Co2+, and one Sn4+ atom.