Materials Data on LiVOF3 by Materials Project

Abstract

LiVOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. The Li–O bond length is 2.06 Å. There is two shorter (1.88 Å) and one longer (1.99 Å) Li–F bond length. V4+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with two equivalent VO2F4 octahedra. There is one shorter (1.74 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.86–2.11 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom.