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Title: Materials Data on Nb3S4 by Materials Project

Abstract

Nb3S4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Nb+2.67+ atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms.

Publication Date:
Other Number(s):
mp-12627
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; Nb3S4; Nb-S
OSTI Identifier:
1189092
DOI:
https://doi.org/10.17188/1189092

Citation Formats

The Materials Project. Materials Data on Nb3S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189092.
The Materials Project. Materials Data on Nb3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1189092
The Materials Project. 2020. "Materials Data on Nb3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1189092. https://www.osti.gov/servlets/purl/1189092. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1189092,
title = {Materials Data on Nb3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3S4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Nb+2.67+ atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms.},
doi = {10.17188/1189092},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}