Materials Data on LiVSiO4 by Materials Project

Abstract

LiVSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.62 Å. V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with three equivalent VO7 pentagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.11–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent VO7 pentagonal bipyramids and edges with two equivalent VO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom.