Materials Data on MgVO3 by Materials Project

Abstract

MgVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.63 Å. V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is two shorter (1.90 Å) and four longer (1.99 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent V4+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+ and two equivalent V4+ atoms.