Materials Data on Mn21O40 by Materials Project

Abstract

Mn21O40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.81+ sites. In the first Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the third Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the fifth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the sixth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the eighth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the ninth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the tenth Mn+3.81+ site, Mn+3.81+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the eleventh Mn+3.81+ site, Mn+3.81+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Mn–O bond lengths are 2.02 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.81+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.81+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the fourteenth O2- site, O2- is bonded to four Mn+3.81+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.81+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.81+ atoms.