Materials Data on MgVCrO4 by Materials Project

Abstract

MgVCrO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent VO6 octahedra and corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (1.99 Å) and two longer (2.02 Å) Mg–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) V–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent VO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, one V3+, and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMgVCr2 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+, two equivalent V3+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OMgV2Cr trigonal pyramids.