Materials Data on Mn2O3 by Materials Project

Abstract

Mn2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent MnO4 tetrahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with eight MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent MnO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Mn–O bond distances ranging from 1.90–2.29 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn3+ atoms to form OMn4 tetrahedra that share a cornercorner with one OMn5 square pyramid, corners with two equivalent OMn4 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OMn4 tetrahedra. In the second O2- site, O2- is bonded to five Mn3+ atoms to form OMn5 square pyramids that share corners with two OMn4 tetrahedra, edges with two equivalent OMn5 square pyramids, and edges with four OMn4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OMn5 square pyramid, corners with four OMn4 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OMn4 tetrahedra.