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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BS3 by Materials Project

Li3BS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Li–S bond lengths. B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SLi4B trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SLi4B trigonal bipyramids.

36 MATERIALS SCIENCE↗