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Title: Materials Data on Nb3FeS6 by Materials Project

Abstract

FeNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.50 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent FeS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.48 Å) and three longer (2.50 Å) Nb–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Fe–S bond lengths are 2.31 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Fe3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-22613
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; Nb3FeS6; Fe-Nb-S
OSTI Identifier:
1198824
DOI:
https://doi.org/10.17188/1198824

Citation Formats

The Materials Project. Materials Data on Nb3FeS6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1198824.
The Materials Project. Materials Data on Nb3FeS6 by Materials Project. United States. doi:https://doi.org/10.17188/1198824
The Materials Project. 2017. "Materials Data on Nb3FeS6 by Materials Project". United States. doi:https://doi.org/10.17188/1198824. https://www.osti.gov/servlets/purl/1198824. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1198824,
title = {Materials Data on Nb3FeS6 by Materials Project},
author = {The Materials Project},
abstractNote = {FeNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.50 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent FeS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.48 Å) and three longer (2.50 Å) Nb–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Fe–S bond lengths are 2.31 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Fe3+ atom.},
doi = {10.17188/1198824},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}