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Title: Materials Data on ZnCu2SiS4 by Materials Project

Abstract

Cu2ZnSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, 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. In the second Cu1+ site, 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 2.30–2.36 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.36 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Si–S bond lengths are 2.16 Å. There are four inequivalent S2- sites. In the first S2- site,more » S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra.« less

Publication Date:
Other Number(s):
mp-1189702
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZnCu2SiS4; Cu-S-Si-Zn
OSTI Identifier:
1680193
DOI:
https://doi.org/10.17188/1680193

Citation Formats

The Materials Project. Materials Data on ZnCu2SiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680193.
The Materials Project. Materials Data on ZnCu2SiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1680193
The Materials Project. 2020. "Materials Data on ZnCu2SiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1680193. https://www.osti.gov/servlets/purl/1680193. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1680193,
title = {Materials Data on ZnCu2SiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2ZnSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, 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. In the second Cu1+ site, 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 2.30–2.36 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.36 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Si–S bond lengths are 2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra.},
doi = {10.17188/1680193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}