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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InCuTe2 by Materials Project

CuInTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent InTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing TeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuTe2 by Materials Project

CuInTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu4 octahedra that share corners with six equivalent TeIn2Cu4 octahedra and edges with twelve TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuTe2 by Materials Project

CuInTe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent InTe4 tetrahedra. All Cu–Te bond lengths are 2.61 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing TeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗