Materials Data on Mn2O3 by Materials Project

Abstract

Mn2O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two MnO clusters; one MnO2 ribbon oriented in the (1, 1, 1) direction; and one Mn2O3 framework. In each MnO cluster, there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.41 Å) and one longer (1.61 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a 1-coordinate geometry to one O2- atom. The Mn–O bond length is 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two Mn3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn3+ atom. In the MnO2 ribbon, there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.76–2.01 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.87 Å. In the third Mn3+ site, Mn3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two Mn3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ atoms. In the Mn2O3 framework, there are fifteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.31–2.63 Å. In the second Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.51 Å. In the third Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (2.00 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (2.12 Å) Mn–O bond length. In the fifth Mn3+ site, Mn3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.72 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.76 Å. In the seventh Mn3+ site, Mn3+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (2.31 Å) Mn–O bond length. In the eighth Mn3+ site, Mn3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.44 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.29 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.36–2.15 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.20–2.11 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.66 Å) Mn–O bond length. In the thirteenth Mn3+ site, Mn3+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.01 Å) and one longer (2.40 Å) Mn–O bond lengths. In the fourteenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.70–2.03 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Mn3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ atoms.