Materials Data on LiMg4SnO8 by Materials Project

Abstract

LiMg4SnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent MgO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is one shorter (1.85 Å) and three longer (2.00 Å) Li–O bond length. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent MgO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four equivalent MgO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. In the second Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.98 Å) and three longer (2.00 Å) Mg–O bond length. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent MgO6 octahedra, corners with three equivalent MgO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.08 Å) and three longer (2.14 Å) Sn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Sn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Mg, and one Sn atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to one Li and three equivalent Mg atoms.