Materials Data on AlBiO3 by Materials Project

Abstract

BiAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with six equivalent BiO5 trigonal bipyramids. There are three shorter (2.00 Å) and one longer (2.02 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent BiO5 trigonal bipyramids. There is three shorter (1.76 Å) and one longer (1.84 Å) Al–O bond length. Bi3+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and corners with six equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Al3+ and three equivalent Bi3+ atoms to form corner-sharing OAlBi3 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and one Bi3+ atom.