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Title: Materials Data on Cu9S5 by Materials Project

Abstract

Cu9S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.40 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Cu–S bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bondedmore » to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.41 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.37–2.40 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-684710
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cu9S5; Cu-S
OSTI Identifier:
1283974
DOI:
https://doi.org/10.17188/1283974

Citation Formats

The Materials Project. Materials Data on Cu9S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283974.
The Materials Project. Materials Data on Cu9S5 by Materials Project. United States. doi:https://doi.org/10.17188/1283974
The Materials Project. 2020. "Materials Data on Cu9S5 by Materials Project". United States. doi:https://doi.org/10.17188/1283974. https://www.osti.gov/servlets/purl/1283974. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283974,
title = {Materials Data on Cu9S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu9S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.40 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Cu–S bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.41 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.37–2.40 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.},
doi = {10.17188/1283974},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}