Materials Data on RbVI3 by Materials Project

Abstract

RbVI3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.99–4.10 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent I1- atoms to form face-sharing VI6 octahedra. There are three shorter (2.85 Å) and three longer (2.86 Å) V–I bond lengths. In the second V2+ site, V2+ is bonded to six equivalent I1- atoms to form face-sharing VI6 octahedra. There are three shorter (2.84 Å) and three longer (2.86 Å) V–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent V2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent V2+ atoms.