Materials Data on V2O3F by Materials Project
V2O3F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.94 Å) and two longer (2.07 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO4F2 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All V–O bond lengths are 1.97 Å. Both V–F bond lengths are 2.00 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. F1- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms.