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Title: Materials Data on Na(CuS)4 by Materials Project

Abstract

Na(CuS)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent NaS6 octahedra. All Na–S bond lengths are 2.93 Å. There are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NaS6 octahedra, corners with three equivalent SCu3S tetrahedra, and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu+1.75+ and one S2- atom to form SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with six equivalent SCu3S tetrahedra. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+ andmore » four Cu+1.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29069
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; Na(CuS)4; Cu-Na-S
OSTI Identifier:
1203139
DOI:
https://doi.org/10.17188/1203139

Citation Formats

The Materials Project. Materials Data on Na(CuS)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203139.
The Materials Project. Materials Data on Na(CuS)4 by Materials Project. United States. doi:https://doi.org/10.17188/1203139
The Materials Project. 2020. "Materials Data on Na(CuS)4 by Materials Project". United States. doi:https://doi.org/10.17188/1203139. https://www.osti.gov/servlets/purl/1203139. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203139,
title = {Materials Data on Na(CuS)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(CuS)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent NaS6 octahedra. All Na–S bond lengths are 2.93 Å. There are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NaS6 octahedra, corners with three equivalent SCu3S tetrahedra, and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu+1.75+ and one S2- atom to form SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with six equivalent SCu3S tetrahedra. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Cu+1.75+ atoms.},
doi = {10.17188/1203139},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}