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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCu2SnSe4 by Materials Project

Cu2ZnSnSe4 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 CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu4(SnSe4)2 by Materials Project

Cu4Zn(SnSe4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.45 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.47 Å) Cu–Se bond lengths. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.43 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.49 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.64 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4Cu11(SnSe4)5 by Materials Project

Cu11Zn4(SnSe4)5 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.51 Å) Zn–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.63 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with nine CuSe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.64 Å) Sn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Cu+1.09+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2SnSe4 by Materials Project

Cu2ZnSnSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗