Materials Data on Mn3ZnO10 by Materials Project

Abstract

Mn3ZnO8O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Mn3ZnO8 framework. In the Mn3ZnO8 framework, there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–2.00 Å. In the second Mn6+ site, Mn6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.55–1.90 Å. In the third Mn6+ site, Mn6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–1.92 Å. Zn2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.51–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.22 Å.