Materials Data on MgV2O4 by Materials Project

Abstract

MgV2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.63 Å. There are two inequivalent V3+ sites. In the first 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 49–65°. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the second 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 49–65°. There are a spread of V–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three V3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V3 trigonal bipyramids.