Materials Data on Mn2O3 by Materials Project

Abstract

Mn2O3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Mn–O bond distances ranging from 1.95–2.45 Å. In the fourth Mn3+ site, Mn3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.36 Å) and six longer (2.52 Å) Mn–O bond lengths. In the fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.38 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–73°. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.93 Å) and three longer (1.98 Å) Mn–O bond length. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the eighth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra.