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All sourcesNASA NTRSDOE OSTI
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 In5CuS8 by Materials Project

CuIn5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cu–S bond lengths are 2.33 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.58 Å) and three longer (2.64 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All In–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2CuS4 by Materials Project

CuIn2S4 is Spinel structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.32 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.32 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six CuS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗