Materials Data on LiV2(CO3)4 by Materials Project

Abstract

LiV2(CO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share edges with three VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.23–2.46 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one C4+ atom.