Materials Data on LiVSnO4 by Materials Project

Abstract

LiSnVO4 is Spinel-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.21 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 six SnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SnO4 tetrahedra, edges with two VO6 octahedra, and edges with four LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six LiO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Sn–O bond distances ranging from 1.96–2.02 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six LiO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Sn–O bond distances ranging from 1.97–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Sn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Sn2+ atom.