Materials Data on Rb2LiVCl6 by Materials Project

Abstract

Rb2LiVCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with three equivalent LiCl6 octahedra, corners with three equivalent VCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, faces with three equivalent LiCl6 octahedra, and faces with three equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Rb–Cl bond distances ranging from 3.57–3.79 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All Li–Cl bond lengths are 2.53 Å. V3+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent LiCl6 octahedra. All V–Cl bond lengths are 2.40 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Li1+, and one V3+ atom.