Materials Data on Al2S3 by Materials Project

Abstract

Al2S3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al5S9 sheet oriented in the (0, 0, 1) direction and one Al7S9 sheet oriented in the (0, 0, 1) direction. In the Al5S9 sheet, there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.31–2.64 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form distorted corner-sharing AlS4 trigonal pyramids. There are a spread of Al–S bond distances ranging from 2.21–2.50 Å. In the third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.31 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.37 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to four S2- atoms to form distorted corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.41 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Al3+ and one S2- atom. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Al3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Al3+ and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ and one S2- atom. In the Al7S9 sheet, there are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.18–2.34 Å. In the second Al3+ site, Al3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.31 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.20–2.31 Å. In the fourth Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.45–2.87 Å. In the fifth Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.03 Å) and one longer (2.16 Å) Al–S bond lengths. In the seventh Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.17–2.25 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two Al3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to three Al3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.