skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cu2SiS3 by Materials Project

Abstract

Cu2SiS3 is Enargite-like structured and crystallizes in the monoclinic Cc 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 five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the third S2- site, S2- is bonded to threemore » Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.« less

Publication Date:
Other Number(s):
mp-15895
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; Cu2SiS3; Cu-S-Si
OSTI Identifier:
1191432
DOI:
https://doi.org/10.17188/1191432

Citation Formats

The Materials Project. Materials Data on Cu2SiS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191432.
The Materials Project. Materials Data on Cu2SiS3 by Materials Project. United States. doi:https://doi.org/10.17188/1191432
The Materials Project. 2020. "Materials Data on Cu2SiS3 by Materials Project". United States. doi:https://doi.org/10.17188/1191432. https://www.osti.gov/servlets/purl/1191432. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1191432,
title = {Materials Data on Cu2SiS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2SiS3 is Enargite-like structured and crystallizes in the monoclinic Cc 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 five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.},
doi = {10.17188/1191432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}