Materials Data on V2O3 by Materials Project

Abstract

V2O3 is Corundum structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids.