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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3Cu6Sn3(SeS2)4 by Materials Project

Cu6Zn3Sn3(SeS2)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four ZnSeS3 tetrahedra, and corners with four SnSeS3 tetrahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four ZnSe2S2 tetrahedra, and corners with four SnSe2S2 tetrahedra. The Cu–Se bond length is 2.46 Å. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four ZnSeS3 tetrahedra, and corners with four SnSeS3 tetrahedra. The Cu–Se bond length is 2.46 Å. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. There are one shorter (2.37 Å) and two longer (2.39 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to two Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent SnSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Zn–Se bond lengths. Both Zn–S bond lengths are 2.38 Å. In the third Zn2+ site, Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. There are one shorter (2.38 Å) and two longer (2.39 Å) Zn–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.57 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to two Se2- and two equivalent S2- atoms to form SnSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.57 Å) and one longer (2.58 Å) Sn–Se bond lengths. Both Sn–S bond lengths are 2.48 Å. In the third Sn4+ site, Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.58 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Sn–S bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with six SeZnCu2Sn tetrahedra and corners with six SZnCu2Sn tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with six SeZnCu2Sn tetrahedra and corners with six SZnCu2Sn tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2SnSe3S by Materials Project

Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to three Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with four equivalent CuSe3S tetrahedra, corners with four equivalent ZnSe3S tetrahedra, and corners with four equivalent SnSe3S tetrahedra. There are two shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. The Cu–S bond length is 2.33 Å. Zn2+ is bonded to three Se2- and one S2- atom to form ZnSe3S tetrahedra that share corners with four equivalent SnSe3S tetrahedra and corners with eight equivalent CuSe3S tetrahedra. There are two shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. The Zn–S bond length is 2.39 Å. Sn4+ is bonded to three Se2- and one S2- atom to form SnSe3S tetrahedra that share corners with four equivalent ZnSe3S tetrahedra and corners with eight equivalent CuSe3S tetrahedra. All Sn–Se bond lengths are 2.61 Å. The Sn–S bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight equivalent SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight SeZnCu2Sn tetrahedra. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with twelve SeZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2Sn(SeS)2 by Materials Project

Cu2ZnSnS2Se2 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four equivalent ZnSe2S2 tetrahedra, and corners with four equivalent SnSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.44 Å. Both Cu–S bond lengths are 2.30 Å. Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent SnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.48 Å. Both Zn–S bond lengths are 2.39 Å. Sn4+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form SnSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Sn–Se bond lengths are 2.59 Å. Both Sn–S bond lengths are 2.50 Å. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight equivalent SZnCu2Sn tetrahedra. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight equivalent SeZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2SnSe3S by Materials Project

Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived 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 three Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with four equivalent CuSe3S tetrahedra, corners with four equivalent ZnSe3S tetrahedra, and corners with four equivalent SnSe3S tetrahedra. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. The Cu–S bond length is 2.31 Å. In the second Cu1+ site, Cu1+ is bonded to three Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with four equivalent CuSe3S tetrahedra, corners with four equivalent ZnSe3S tetrahedra, and corners with four equivalent SnSe3S tetrahedra. There are two shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. The Cu–S bond length is 2.30 Å. Zn2+ is bonded to three Se2- and one S2- atom to form ZnSe3S tetrahedra that share corners with four equivalent SnSe3S tetrahedra and corners with eight CuSe3S tetrahedra. There are two shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. The Zn–S bond length is 2.38 Å. Sn4+ is bonded to three Se2- and one S2- atom to form SnSe3S tetrahedra that share corners with four equivalent ZnSe3S tetrahedra and corners with eight CuSe3S tetrahedra. There are two shorter (2.61 Å) and one longer (2.62 Å) Sn–Se bond lengths. The Sn–S bond length is 2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight SeZnCu2Sn tetrahedra. S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with twelve SeZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2SnSeS3 by Materials Project

Cu2ZnSnSeS3 is Clathrate-derived 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 one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four equivalent ZnSeS3 tetrahedra, and corners with four equivalent SnSeS3 tetrahedra. The Cu–Se bond length is 2.43 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four equivalent ZnSeS3 tetrahedra, and corners with four equivalent SnSeS3 tetrahedra. The Cu–Se bond length is 2.42 Å. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.48 Å. There are one shorter (2.36 Å) and two longer (2.37 Å) Zn–S bond lengths. Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.59 Å. There are two shorter (2.48 Å) and one longer (2.49 Å) Sn–S bond lengths. Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗