Materials Data on Li2V2(SO4)3 by Materials Project
Li2V2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. 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 1.96–1.99 Å. 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 2.12–2.25 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–40°. There is two shorter (1.46 Å) and two longer (1.50 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate 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 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S4+ atom.