Materials Data on V3(O2F)2 by Materials Project

Abstract

V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.87–1.93 Å. Both V–F bond lengths are 2.12 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (1.98 Å) and two longer (2.04 Å) V–O bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) V–F bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.94–2.01 Å. Both V–F bond lengths are 2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.