Materials Data on Li2B2S5 by Materials Project

Li2B2S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four equivalent S+0.40- atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Li–S bond lengths. B is bonded in a trigonal planar geometry to three S+0.40- atoms. All B–S bond lengths are 1.81 Å. There are three inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one B atom. In the second S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom. In the third S+0.40- site, S+0.40- is bonded in a water-like geometry to two equivalent B atoms.