Materials Data on V2O3 by Materials Project

Abstract

V2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent VO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of V–O bond distances ranging from 2.05–2.24 Å. In the second 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 2.00–2.44 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, edges with three VO6 octahedra, and edges with two equivalent VO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–63°. There are a spread of V–O bond distances ranging from 2.00–2.18 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of V–O bond distances ranging from 2.02–2.19 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the sixth 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 2.01–2.36 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 tetrahedra that share corners with two equivalent OV5 square pyramids, corners with three OV4 tetrahedra, and corners with six OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, corners with three OV4 trigonal pyramids, and edges with four OV4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, corners with three OV4 trigonal pyramids, an edgeedge with one OV5 square pyramid, and edges with two equivalent OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V3+ atoms. In the sixth O2- site, O2- is bonded to five V3+ atoms to form OV5 square pyramids that share corners with three OV4 tetrahedra, corners with five OV4 trigonal pyramids, edges with two equivalent OV5 square pyramids, edges with two equivalent OV4 tetrahedra, and an edgeedge with one OV4 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the eighth O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share a cornercorner with one OV5 square pyramid, corners with three OV4 tetrahedra, corners with three equivalent OV4 trigonal pyramids, edges with two equivalent OV5 square pyramids, and edges with two equivalent OV4 tetrahedra. In the ninth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV5 square pyramid, corners with three equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, and edges with two equivalent OV4 trigonal pyramids.