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Title: Materials Data on Nb2CuCS2 by Materials Project

Abstract

Nb2CuCS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.23 Å. All Nb–S bond lengths are 2.61 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.54 Å. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.32 Å) Cu–S bond lengths. C4- is bonded to six Nb+3.50+ atoms to form edge-sharing CNb6 octahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalentmore » Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220693
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; Nb2CuCS2; C-Cu-Nb-S
OSTI Identifier:
1746277
DOI:
https://doi.org/10.17188/1746277

Citation Formats

The Materials Project. Materials Data on Nb2CuCS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746277.
The Materials Project. Materials Data on Nb2CuCS2 by Materials Project. United States. doi:https://doi.org/10.17188/1746277
The Materials Project. 2020. "Materials Data on Nb2CuCS2 by Materials Project". United States. doi:https://doi.org/10.17188/1746277. https://www.osti.gov/servlets/purl/1746277. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746277,
title = {Materials Data on Nb2CuCS2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2CuCS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.23 Å. All Nb–S bond lengths are 2.61 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.54 Å. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.32 Å) Cu–S bond lengths. C4- is bonded to six Nb+3.50+ atoms to form edge-sharing CNb6 octahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1746277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}