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

Title: Materials Data on Cu7S4 by Materials Project

Abstract

Cu7S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ 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 2.29–2.35 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the fifth Cu+1.14+ site, Cu+1.14+ 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. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms.more » In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms.« less

Publication Date:
Other Number(s):
mp-624299
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; Cu7S4; Cu-S
OSTI Identifier:
1278251
DOI:
https://doi.org/10.17188/1278251

Citation Formats

The Materials Project. Materials Data on Cu7S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278251.
The Materials Project. Materials Data on Cu7S4 by Materials Project. United States. doi:https://doi.org/10.17188/1278251
The Materials Project. 2020. "Materials Data on Cu7S4 by Materials Project". United States. doi:https://doi.org/10.17188/1278251. https://www.osti.gov/servlets/purl/1278251. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278251,
title = {Materials Data on Cu7S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu7S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ 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 2.29–2.35 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the fifth Cu+1.14+ site, Cu+1.14+ 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. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms.},
doi = {10.17188/1278251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}