Materials Data on Ca2MnAlO5 by Materials Project

Abstract

Ca2AlMnO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.76 Å) and two longer (1.82 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms.