Materials Data on V2O3 by Materials Project

Abstract

V2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. There are a spread of V–O bond distances ranging from 1.97–2.17 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. In the third V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.00–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share a cornercorner with one OV6 octahedra, corners with two equivalent OV4 tetrahedra, corners with three equivalent OV4 trigonal pyramids, edges with two equivalent OV6 octahedra, and edges with two equivalent OV4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fourth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV6 octahedra, corners with three equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, and edges with two equivalent OV4 trigonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the fifth O2- site, O2- is bonded to six V3+ atoms to form distorted OV6 octahedra that share corners with two equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, edges with two equivalent OV6 octahedra, and edges with four equivalent OV4 tetrahedra.