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Title: Materials Data on Cu9S5 by Materials Project

Abstract

Cu9S5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.82 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.43–2.92 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a distorted hexagonal bipyramidal geometry to eight Cu+1.11+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1101636
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:
1652827
DOI:
https://doi.org/10.17188/1652827

Citation Formats

The Materials Project. Materials Data on Cu9S5 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1652827.
The Materials Project. Materials Data on Cu9S5 by Materials Project. United States. doi:https://doi.org/10.17188/1652827
The Materials Project. 2018. "Materials Data on Cu9S5 by Materials Project". United States. doi:https://doi.org/10.17188/1652827. https://www.osti.gov/servlets/purl/1652827. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1652827,
title = {Materials Data on Cu9S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu9S5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.82 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.43–2.92 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a distorted hexagonal bipyramidal geometry to eight Cu+1.11+ atoms.},
doi = {10.17188/1652827},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}