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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlAgS2 by Materials Project

AgAlS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent AlS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Ag1+ and two equivalent Al3+ atoms to form corner-sharing SAl2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgS2 by Materials Project

AgAlS2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.73 Å) Ag–S bond lengths. Al3+ is bonded to six S2- atoms to form edge-sharing AlS6 octahedra. There are three shorter (2.39 Å) and three longer (2.48 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form distorted SAl3Ag trigonal pyramids that share corners with six equivalent SAl3Ag3 octahedra, corners with six equivalent SAl3Ag trigonal pyramids, and edges with three equivalent SAl3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Al3+ atoms to form SAl3Ag3 octahedra that share corners with six equivalent SAl3Ag trigonal pyramids, edges with six equivalent SAl3Ag3 octahedra, and edges with three equivalent SAl3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgS2 by Materials Project

AgAlS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.77 Å) Ag–S bond lengths. Al3+ is bonded to six S2- atoms to form edge-sharing AlS6 octahedra. There are three shorter (2.40 Å) and three longer (2.47 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗