Materials Data on Mn5SnO8 by Materials Project

Abstract

Mn5SnO8 is Spinel-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.32 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Mn–O bond lengths are 2.05 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Sn–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.40+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OMn3Sn trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.40+ atoms.