Materials Data on Mn2Zn3O7 by Materials Project

Abstract

Mn2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.60 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn4+ and three equivalent Zn2+ atoms to form distorted corner-sharing OMnZn3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn4+ and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn4+ and three Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mn4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OMn2Zn2 tetrahedra.