Materials Data on Li2Sn2(SO4)3 by Materials Project
Li2Sn2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra, a cornercorner with one SnO5 trigonal bipyramid, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. Sn2+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five SO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.27–2.64 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SnO5 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with three equivalent SnO5 trigonal bipyramids. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one S6+ atom.