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DOE OSTI2020

Materials Data on InCuS2 by Materials Project

CuInS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on InCuS2 by Materials Project

CuInS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.37 Å) Cu–S bond lengths. In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.57 Å) and three longer (2.88 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cu1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗