Materials Data on V6O11F by Materials Project

Abstract

V6O11F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent V+3.83+ sites. In the first V+3.83+ site, V+3.83+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. The V–F bond length is 2.15 Å. In the second V+3.83+ site, V+3.83+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the third V+3.83+ site, V+3.83+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.84–2.14 Å. In the fourth V+3.83+ site, V+3.83+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight equivalent VO5F octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.81 Å) and four longer (1.95 Å) V–O bond length. The V–F bond length is 2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.83+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.83+ atoms.