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DOE OSTI2020

Materials Data on Mn3ZnO10 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3ZnO10 by Materials Project

Mn3ZnO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. Zn2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn6+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.23 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.23 Å. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. The O–O bond length is 2.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3ZnO10 by Materials Project

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.

36 MATERIALS SCIENCE↗