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Title: Materials Data on Na4Cu3S8N5O12 by Materials Project

Abstract

(SO3Na)8(CuN4)2(CuS2)4N2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two ammonia molecules; two nsc1302 molecules; two CuS2 ribbons oriented in the (0, 0, 1) direction; and one SO3Na framework. In each CuS2 ribbon, Cu1+ is bonded to four equivalent S1- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms. In the SO3Na framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. S1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S1- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S1- atom.

Publication Date:
Other Number(s):
mp-1203070
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; Na4Cu3S8N5O12; Cu-N-Na-O-S
OSTI Identifier:
1667103
DOI:
https://doi.org/10.17188/1667103

Citation Formats

The Materials Project. Materials Data on Na4Cu3S8N5O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667103.
The Materials Project. Materials Data on Na4Cu3S8N5O12 by Materials Project. United States. doi:https://doi.org/10.17188/1667103
The Materials Project. 2020. "Materials Data on Na4Cu3S8N5O12 by Materials Project". United States. doi:https://doi.org/10.17188/1667103. https://www.osti.gov/servlets/purl/1667103. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1667103,
title = {Materials Data on Na4Cu3S8N5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {(SO3Na)8(CuN4)2(CuS2)4N2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two ammonia molecules; two nsc1302 molecules; two CuS2 ribbons oriented in the (0, 0, 1) direction; and one SO3Na framework. In each CuS2 ribbon, Cu1+ is bonded to four equivalent S1- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms. In the SO3Na framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. S1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S1- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S1- atom.},
doi = {10.17188/1667103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}