Materials Data on AlBiO3 by Materials Project

Abstract

BiAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to five O2- atoms to form edge-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.83–1.96 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent Bi3+ atoms.