Materials Data on V4O3F5 by Materials Project

Abstract

V4O3F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VOF5 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.98–2.04 Å. There are two shorter (2.15 Å) and one longer (2.21 Å) V–F bond lengths. In the second V+2.75+ site, V+2.75+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. The V–O bond length is 1.88 Å. There are four shorter (2.05 Å) and one longer (2.11 Å) V–F bond lengths. In the third V+2.75+ site, V+2.75+ is bonded to two O2- and four equivalent F1- atoms to form VO2F4 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is one shorter (1.90 Å) and one longer (1.91 Å) V–O bond length. All V–F bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+2.75+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+2.75+ atoms.