U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnCu2SiS4 by Materials Project
Abstract
Cu2ZnSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.39 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.15–2.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+,more »
- Publication Date:
- Other Number(s):
- mp-977414
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-S-Si-Zn; ZnCu2SiS4; crystal structure
- OSTI Identifier:
- 1315723
- DOI:
- https://doi.org/10.17188/1315723
Citation Formats
Materials Data on ZnCu2SiS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1315723.
Materials Data on ZnCu2SiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1315723
2020.
"Materials Data on ZnCu2SiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1315723. https://www.osti.gov/servlets/purl/1315723. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1315723,
title = {Materials Data on ZnCu2SiS4 by Materials Project},
abstractNote = {Cu2ZnSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.39 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.15–2.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra.},
doi = {10.17188/1315723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}