Materials Data on LiVF3 by Materials Project

Abstract

LiVF3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with three equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, edges with three equivalent VF6 octahedra, and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.09 Å) and three longer (2.15 Å) Li–F bond lengths. V2+ is bonded to six equivalent F1- atoms to form distorted VF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six equivalent VF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.11 Å) and three longer (2.14 Å) V–F bond lengths. F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids.