Materials Data on Al2S3 by Materials Project

Abstract

Al2S3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent AlS5 trigonal bipyramids, and an edgeedge with one AlS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.24–2.29 Å. In the second Al3+ site, Al3+ is bonded to five S2- atoms to form AlS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent AlS5 trigonal bipyramids. There are a spread of Al–S bond distances ranging from 2.30–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.