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Title: Materials Data on Na2Cu4S3 by Materials Project

Abstract

Na2Cu4S3 crystallizes in the monoclinic C2/m 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 face, edge, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.79–3.01 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.92–3.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longermore » (2.37 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.42 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17625
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; Na2Cu4S3; Cu-Na-S
OSTI Identifier:
1192598
DOI:
https://doi.org/10.17188/1192598

Citation Formats

The Materials Project. Materials Data on Na2Cu4S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192598.
The Materials Project. Materials Data on Na2Cu4S3 by Materials Project. United States. doi:https://doi.org/10.17188/1192598
The Materials Project. 2020. "Materials Data on Na2Cu4S3 by Materials Project". United States. doi:https://doi.org/10.17188/1192598. https://www.osti.gov/servlets/purl/1192598. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1192598,
title = {Materials Data on Na2Cu4S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Cu4S3 crystallizes in the monoclinic C2/m 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 face, edge, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.79–3.01 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.92–3.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.37 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.42 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu1+ atoms.},
doi = {10.17188/1192598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}