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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1746253
- Report Number(s):
- mp-1215792
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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