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Title: Materials Data on Cu5Si2S7 by Materials Project

Abstract

Cu5Si2S7 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. In the fifth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to formmore » CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.25 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.23 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to two Cu+1.20+ and two Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the fourth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the fifth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the sixth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the seventh S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.« less

Publication Date:
Other Number(s):
mp-510418
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; Cu5Si2S7; Cu-S-Si
OSTI Identifier:
1262919
DOI:
https://doi.org/10.17188/1262919

Citation Formats

The Materials Project. Materials Data on Cu5Si2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262919.
The Materials Project. Materials Data on Cu5Si2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1262919
The Materials Project. 2020. "Materials Data on Cu5Si2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1262919. https://www.osti.gov/servlets/purl/1262919. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1262919,
title = {Materials Data on Cu5Si2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu5Si2S7 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. In the fifth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.25 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.23 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to two Cu+1.20+ and two Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the fourth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the fifth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the sixth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the seventh S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.},
doi = {10.17188/1262919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}