Materials Data on V6O7F5 by Materials Project

Abstract

V6O7F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four 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 VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. There are one shorter (2.15 Å) and one longer (2.23 Å) V–F bond lengths. In the second 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 VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.95 Å) and two longer (1.97 Å) V–O bond length. There are two shorter (2.07 Å) and one longer (2.13 Å) V–F bond lengths. In the third V+3.17+ site, V+3.17+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.98 Å) and two longer (1.99 Å) V–O bond length. Both V–F bond lengths are 2.07 Å. In the fourth 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 VO4F2 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is one shorter (1.92 Å) and two longer (2.00 Å) V–O bond length. There are two shorter (2.06 Å) and one longer (2.09 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 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 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. There are three 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 distorted trigonal planar 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.