Materials Data on Mn4ZnO8 by Materials Project

Abstract

Mn4ZnO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Mn–O bond lengths are 2.15 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Zn–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.