Materials Data on LiHS by Materials Project

Abstract

LiSH crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.51 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing SLi4H square pyramids. In the second S2- site, S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing SLi4H square pyramids.