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Title: Materials Data on Na3(CuS)4 by Materials Project

Abstract

Na3Cu4S4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Na–S bond distances ranging from 2.84–3.10 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.89 Å) and two longer (3.02 Å) Na–S bond lengths. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.25+ atoms. In the second S2- site, S2- ismore » bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.25+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1201531
Report Number(s):
mp-27321
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na3(CuS)4; Cu-Na-S

Citation Formats

The Materials Project. Materials Data on Na3(CuS)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201531.
The Materials Project. Materials Data on Na3(CuS)4 by Materials Project. United States. https://doi.org/10.17188/1201531
The Materials Project. 2020. "Materials Data on Na3(CuS)4 by Materials Project". United States. https://doi.org/10.17188/1201531. https://www.osti.gov/servlets/purl/1201531.
@article{osti_1201531,
title = {Materials Data on Na3(CuS)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Cu4S4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Na–S bond distances ranging from 2.84–3.10 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.89 Å) and two longer (3.02 Å) Na–S bond lengths. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.25+ atoms.},
doi = {10.17188/1201531},
url = {https://www.osti.gov/biblio/1201531}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}