Materials Data on Li2V2(SO4)3 by Materials Project

Abstract

Li2V2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.11–2.26 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 2.14–2.22 Å. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V5+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one S4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V5+, and one S4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one V5+ and one S4+ atom.