Materials Data on LiSn2(SO4)3 by Materials Project

Abstract

LiSn2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent SnO6 octahedra. All Li–O bond lengths are 2.40 Å. Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one LiO6 octahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Sn–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom.