Materials Data on MnAlBiO5 by Materials Project

Abstract

MnAlBiO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AlO5 trigonal bipyramids and edges with two equivalent MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.84 Å) and four longer (1.90 Å) Al–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn4+ and one Al3+ atom. 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 2-coordinate geometry to one Mn4+, one Al3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn4+ and two equivalent Bi3+ atoms.