Materials Data on Mn3ZnO10 by Materials Project

Abstract

Mn3ZnO10 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Mn3ZnO10 sheets oriented in the (0, 0, 1) direction. Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO6 octahedra and edges with five equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.01 Å) and three longer (2.09 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn6+ and one Zn2+ atom.