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Title: Materials Data on Cu2S by Materials Project

Abstract

Cu2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twenty-four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.36 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.38 Å. In the seventhmore » Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.38 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the ninth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.35 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.37 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.29 Å) Cu–S bond lengths. In the thirteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.36 Å. In the fourteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.35 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.29 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the seventeenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.75 Å. In the eighteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.39 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the twentieth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the twenty-first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the twenty-second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.47 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the tenth S2- site, S2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-581212
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; Cu2S; Cu-S
OSTI Identifier:
1276822
DOI:
https://doi.org/10.17188/1276822

Citation Formats

The Materials Project. Materials Data on Cu2S by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1276822.
The Materials Project. Materials Data on Cu2S by Materials Project. United States. doi:https://doi.org/10.17188/1276822
The Materials Project. 2019. "Materials Data on Cu2S by Materials Project". United States. doi:https://doi.org/10.17188/1276822. https://www.osti.gov/servlets/purl/1276822. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1276822,
title = {Materials Data on Cu2S by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twenty-four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.36 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.38 Å. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.38 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the ninth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.35 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.37 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.29 Å) Cu–S bond lengths. In the thirteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.36 Å. In the fourteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.35 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.29 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the seventeenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.75 Å. In the eighteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.39 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the twentieth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the twenty-first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the twenty-second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.47 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the tenth S2- site, S2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.},
doi = {10.17188/1276822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}