Materials Data on VCrO3 by Materials Project

Abstract

V(CrO3) is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with seven CrO6 octahedra, edges with three VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with seven CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with eight CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with five VO6 octahedra, edges with three CrO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven VO6 octahedra, edges with three CrO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven VO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent VO6 octahedra, corners with five CrO6 octahedra, edges with three VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with eight VO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one V3+ and three Cr3+ atoms to form a mixture of distorted edge and corner-sharing OVCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form distorted OV2Cr2 trigonal pyramids that share corners with twelve OV2Cr2 trigonal pyramids and edges with four OV3Cr trigonal pyramids. In the sixth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form distorted OV2Cr2 trigonal pyramids that share corners with twelve OV2Cr2 trigonal pyramids and edges with four OVCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three V3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OV3Cr trigonal pyramids. In the eighth O2- site, O2- is bonded to one V3+ and three Cr3+ atoms to form a mixture of distorted edge and corner-sharing OVCr3 trigonal pyramids. In the ninth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form distorted OV2Cr2 trigonal pyramids that share corners with twelve OV2Cr2 trigonal pyramids and edges with four OV3Cr trigonal pyramids. In the tenth O2- site, O2- is bonded to three V3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OV3Cr trigonal pyramids. In the eleventh O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form distorted OV2Cr2 trigonal pyramids that share corners with twelve OV2Cr2 trigonal pyramids and edges with four OV3Cr trigonal pyramids. In the twelfth O2- site, O2- is bonded to two V3+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OV2Cr2 trigonal pyramids.