Materials Data on LiVF3 by Materials Project

Abstract

LiVF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–F bond distances ranging from 1.89–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Li–F bond distances ranging from 1.83–1.99 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF4 tetrahedra, edges with three equivalent VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 2.07–2.25 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF4 tetrahedra and edges with five VF6 octahedra. There are a spread of V–F bond distances ranging from 2.06–2.20 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the second F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two V2+ atoms. In the fourth F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom.