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Title: Materials Data on Nb2CuS4 by Materials Project

Abstract

Nb2CuS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma 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 six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.43–2.72 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.42–2.66 Å. Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bondedmore » in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-1193370
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; Nb2CuS4; Cu-Nb-S
OSTI Identifier:
1656094
DOI:
https://doi.org/10.17188/1656094

Citation Formats

The Materials Project. Materials Data on Nb2CuS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656094.
The Materials Project. Materials Data on Nb2CuS4 by Materials Project. United States. doi:https://doi.org/10.17188/1656094
The Materials Project. 2020. "Materials Data on Nb2CuS4 by Materials Project". United States. doi:https://doi.org/10.17188/1656094. https://www.osti.gov/servlets/purl/1656094. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656094,
title = {Materials Data on Nb2CuS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2CuS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma 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 six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.43–2.72 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.42–2.66 Å. Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom.},
doi = {10.17188/1656094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}