Materials Data on Al2S3 by Materials Project

Abstract

Al2S3 is beta indium sulfide structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. All Al–S bond lengths are 2.29 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are one shorter (2.28 Å) and three longer (2.29 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.54 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. All Al–S bond lengths are 2.29 Å. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the seventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. All Al–S bond lengths are 2.29 Å. In the eighth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the ninth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the tenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are two shorter (2.35 Å) and four longer (2.47 Å) Al–S bond lengths. In the eleventh Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are two shorter (2.35 Å) and four longer (2.47 Å) Al–S bond lengths. In the twelfth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are two shorter (2.35 Å) and four longer (2.47 Å) Al–S bond lengths. In the thirteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the fourteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. In the fifteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are two shorter (2.35 Å) and four longer (2.47 Å) Al–S bond lengths. In the sixteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.53 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the fifth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the seventeenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the eighteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl4 tetrahedra. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.