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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnGaCuSe3 by Materials Project

CuGaZnSe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with five equivalent ZnSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.44 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.46–2.51 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent ZnSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ga3+ atom to form corner-sharing SeZnGaCu2 tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing SeZn2GaCu tetrahedra. In the third Se2- site, Se2- is bonded to one Cu1+, one Zn2+, and two equivalent Ga3+ atoms to form corner-sharing SeZnGa2Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGaCu3Se4 by Materials Project

Cu3ZnGaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.51 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu1+, one Zn2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2GaCuSe4 by Materials Project

CuZn2GaSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Cu1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing SeZn2GaCu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2GaCuSe4 by Materials Project

CuZn2GaSe4 is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and corners with six equivalent CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.58 Å) Cu–Se bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent GaSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.53 Å) Zn–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and corners with six equivalent GaSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SeGa3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing SeZn3Ga tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Cu1+ and one Zn2+ atom to form corner-sharing SeZnCu3 tetrahedra.

36 MATERIALS SCIENCE↗