Materials Data on Mn2AlO4 by Materials Project

Mn2AlO4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.12 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.14 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.81 Å) and three longer (1.83 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn+2.50+ and one Al3+ atom.