Materials Data on Li4V2(SiO4)3 by Materials Project

Abstract

Li4V2(SiO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.57 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six SiO4 tetrahedra and faces with two equivalent VO6 octahedra. All Li–O bond lengths are 2.18 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.57 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one LiO6 octahedra. There is three shorter (1.90 Å) and three longer (2.00 Å) V–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V4+, and one Si4+ atom.