Materials Data on Li2Sn(SO4)2 by Materials Project
Li2Sn(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent SnO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.70 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 three equivalent SnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom.