Materials Data on VOF by Materials Project

Abstract

VOF is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–O bond distances ranging from 1.98–2.01 Å. There are a spread of V–F bond distances ranging from 2.03–2.12 Å. In the second V3+ site, V3+ 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 46–55°. There are two shorter (2.04 Å) and two longer (2.07 Å) V–O bond lengths. Both V–F bond lengths are 2.07 Å. In the third V3+ site, V3+ 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 46–54°. There are two shorter (1.99 Å) and two longer (2.03 Å) V–O bond lengths. Both V–F bond lengths are 2.11 Å. In the fourth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO3F3 octahedra and edges with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 1.96–2.00 Å. There are two shorter (2.08 Å) and one longer (2.13 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. Both V–O bond lengths are 1.92 Å. All V–F bond lengths are 2.07 Å. In the sixth V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both V–O bond lengths are 1.98 Å. There are two shorter (1.97 Å) and two longer (2.06 Å) V–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.