Materials Data on MgCrO3 by Materials Project

Abstract

MgCrO3 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 2.04–2.60 Å. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cr4+ atoms to form distorted corner-sharing OMg2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+ and two equivalent Cr4+ atoms.