DOI: 10.17188/1301355
title: Materials Data on Li2Mn3SnO8 by Materials Project

description: Li2Mn3SnO8 is Hausmannite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three MnO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Li–O bond distances ranging from 1.84–1.97 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn+3.33+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLiMn2Sn trigonal pyramid, and an edgeedge with one OLiMn2Sn trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form corner-sharing OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.33+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Sn trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.33+, and one Sn4+ atom.