Materials Data on LiAlS2 by Materials Project

Abstract

LiAlS2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with eight equivalent AlS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.26–2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form corner-sharing SLi2Al2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form corner-sharing SLi2Al2 tetrahedra.