Materials Data on AlBPbO4 by Materials Project

Abstract

PbAlBO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two equivalent Pb2+ atoms.