DOE OSTI2020
Al2S3 is beta indium sulfide-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are thirty inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.38–2.52 Å. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form edge-sharing AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.39–2.53 Å. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.36 Å) and three longer (2.54 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.33–2.58 Å. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form distorted AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.25 Å) and three longer (2.74 Å) Al–S bond lengths. In the seventh Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with five AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.31–2.53 Å. In the eighth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.39 Å) and three longer (2.46 Å) Al–S bond lengths. In the ninth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are one shorter (2.28 Å) and three longer (2.33 Å) Al–S bond lengths. In the tenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Al–S bond lengths. In the eleventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.28 Å) and one longer (2.30 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 six AlS4 tetrahedra and edges with six AlS6 octahedra. All Al–S bond lengths are 2.44 Å. In the thirteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are one shorter (2.20 Å) and three longer (2.34 Å) Al–S bond lengths. In the fourteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. All Al–S bond lengths are 2.44 Å. In the fifteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.26 Å) and three longer (2.31 Å) Al–S bond lengths. In the sixteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.29 Å) and three longer (2.30 Å) Al–S bond lengths. In the seventeenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Al–S bond lengths. In the eighteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.41–2.44 Å. In the nineteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.37 Å) and three longer (2.50 Å) Al–S bond lengths. In the twentieth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.29 Å) and one longer (2.30 Å) Al–S bond lengths. In the twenty-first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Al–S bond lengths are 2.29 Å. In the twenty-second 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 2.28–2.61 Å. In the twenty-third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.29 Å) and three longer (2.30 Å) Al–S bond lengths. In the twenty-fourth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are one shorter (2.20 Å) and three longer (2.31 Å) Al–S bond lengths. In the twenty-fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Al–S bond lengths. In the twenty-sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.58 Å. In the twenty-seventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are three shorter (2.28 Å) and one longer (2.37 Å) Al–S bond lengths. In the twenty-eighth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.37 Å) and three longer (2.51 Å) Al–S bond lengths. In the twenty-ninth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.28 Å) and one longer (2.43 Å) Al–S bond lengths. In the thirtieth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.30 Å) and one longer (2.34 Å) Al–S bond lengths. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al3+ atoms. 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 to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. 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 trigonal pyramidal geometry to four Al3+ atoms. In the fourteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fourth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the thirty-second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the thirty-third S2- site, S2- is bonded to four Al3+ atoms to form corner-sharing SAl4 tetrahedra. In the thirty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the thirty-fifth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. In the thirty-sixth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing SAl4 tetrahedra.