Materials Data on Mn3ZnO7 by Materials Project

Abstract

ZnMn3O7 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZnMn3O7 sheet oriented in the (1, 1, 1) direction. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. Zn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Zn–O bond lengths are 1.91 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn4+ and one Zn2+ atom. The O–Mn bond length is 1.94 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) O–Mn bond length. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms.