Materials Data on Li2SO5 by Materials Project
Li2SO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one S atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Li atom.