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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaCuTe2 by Materials Project

CuGaTe2 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 GaTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing TeGa2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuTe2 by Materials Project

CuGaTe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–Te bond distances ranging from 2.77–2.89 Å. In the second Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–Te bond distances ranging from 2.76–2.87 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ga–Te bond distances ranging from 2.86–2.92 Å. In the second Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ga–Te bond distances ranging from 2.86–2.93 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuTe2 by Materials Project

CuGaTe2 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 GaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Cu–Te bond lengths. Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ga–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent Ga3+ atoms to form a mixture of corner and edge-sharing TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu4 octahedra that share corners with six equivalent TeGa2Cu4 octahedra and edges with twelve TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuTe2 by Materials Project

CuGaTe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent CuTe4 tetrahedra and corners with six equivalent GaTe4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.61 Å) Cu–Te bond lengths. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six equivalent CuTe4 tetrahedra and corners with six equivalent GaTe4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.76 Å) Ga–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing TeGa3Cu tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Cu1+ and one Ga3+ atom to form corner-sharing TeGaCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuTe2 by Materials Project

CuGaTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Te2- atoms to form CuTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with six equivalent CuTe6 octahedra, and edges with six equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–Te bond lengths are 2.79 Å. Ga3+ is bonded to six equivalent Te2- atoms to form GaTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with six equivalent CuTe6 octahedra, and edges with six equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ga–Te bond lengths are 2.92 Å. Te2- is bonded to three equivalent Cu1+ and three equivalent Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗