Materials Data on Mn21Sn9O40 by Materials Project
Mn21Sn9O40 is Spinel-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are six inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five SnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the second Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five SnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five SnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.22 Å. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Mn–O bond lengths are 2.10 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.21 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are two shorter (2.00 Å) and two longer (2.01 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are two shorter (2.01 Å) and two longer (2.02 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Sn–O bond lengths are 2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded to four Mn+2.10+ atoms to form distorted corner-sharing OMn4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn+2.10+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.10+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn+2.10+ and one Sn4+ atom.