Materials Data on V6O7F5 by Materials Project

Abstract

V6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ 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 42–55°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. There are two shorter (2.05 Å) and one longer (2.11 Å) V–F bond lengths. In the second V+3.17+ site, V+3.17+ 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 51–53°. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) V–F bond lengths. In the third V+3.17+ site, V+3.17+ 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 41–55°. There are a spread of V–O bond distances ranging from 1.95–2.06 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) V–F bond lengths. In the fourth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.92–2.06 Å. There are a spread of V–F bond distances ranging from 2.05–2.08 Å. In the fifth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.79–1.88 Å. There are one shorter (2.10 Å) and two longer (2.16 Å) V–F bond lengths. In the sixth V+3.17+ site, V+3.17+ 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 49–54°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. Both V–F bond lengths are 2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms.