Materials Data on MnAlB2(PbO4)2 by Materials Project

MnAlB2(PbO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent MnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded to one Mn3+, one Al3+, and two equivalent Pb2+ atoms to form distorted corner-sharing OMnAlPb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one B3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom.