DOI: 10.17188/1294106
title: Materials Data on V6O7F5 by Materials Project

description: 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 four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of V–O bond distances ranging from 1.97–2.06 Å. Both V–F bond lengths are 2.07 Å. In the second V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) V–F bond lengths. In the third V+3.17+ site, V+3.17+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is one shorter (1.90 Å) and one longer (1.92 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.14 Å. In the fourth 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 44–54°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. The V–F bond length is 2.21 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 edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. There are a spread of V–F bond distances ranging from 2.04–2.17 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 45–56°. There are a spread of V–O bond distances ranging from 1.93–1.99 Å. There are a spread of V–F bond distances ranging from 2.07–2.13 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 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 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 distorted trigonal planar geometry to three V+3.17+ atoms.