Materials Data on Mn3ZnO7 by Materials Project

Abstract

ZnMn3O7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and edges with five equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.98 Å) and one longer (2.00 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Mn4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Zn2+ atom.