Materials Data on AlFeB2(PbO4)2 by Materials Project

Abstract

FeAlB2(PbO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent FeO6 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. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded to one Fe3+, one Al3+, and two equivalent Pb2+ atoms to form distorted corner-sharing OAlFePb2 tetrahedra.