Materials Data on V3O5F by Materials Project

Abstract

V3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of V–O bond distances ranging from 1.85–1.95 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) V–F bond lengths. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. The V–F bond length is 2.10 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO5F octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO4F2 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of V–O bond distances ranging from 1.87–2.09 Å. The V–F bond length is 2.11 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO4F2 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 1.84–2.01 Å. The V–F bond length is 2.12 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO4F2 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. The V–F bond length is 2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms.