Materials Data on AlBiO3 by Materials Project

Abstract

BiAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–87°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Bi–O bond distances ranging from 2.31–2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and two equivalent Bi3+ atoms.