Materials Data on MgBiO3 by Materials Project

Abstract

MgBiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with eight equivalent BiO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–81°. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Bi atoms.