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 VO5F octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of V–O bond distances ranging from 1.90–2.09 Å. There are a spread of V–F bond distances ranging from 2.06–2.09 Å. In the second V+3.17+ site, V+3.17+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.93–2.11 Å. The V–F bond length is 2.26 Å. In the third V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of distorted 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 1.87–1.92 Å. There are one shorter (2.20 Å) and one longer (2.28 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 46–51°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) V–F bond lengths. In the fifth 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 41–59°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. There are a spread of V–F bond distances ranging from 2.05–2.11 Å. In the sixth 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 46–55°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. There are a spread of V–F bond distances ranging from 2.05–2.13 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 distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted 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 3-coordinate 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 distorted trigonal planar 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.