Materials Data on RbVBr3 by Materials Project

Abstract

RbVBr3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six VBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six VBr6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Rb–Br bond distances ranging from 3.75–4.15 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. In the second V2+ site, V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.