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Title: Materials Data on Nb3SnS6 by Materials Project

Abstract

Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.86 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Sn2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557640
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; Nb3SnS6; Nb-S-Sn
OSTI Identifier:
1269935
DOI:
10.17188/1269935

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb3SnS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269935.
Persson, Kristin, & Project, Materials. Materials Data on Nb3SnS6 by Materials Project. United States. doi:10.17188/1269935.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb3SnS6 by Materials Project". United States. doi:10.17188/1269935. https://www.osti.gov/servlets/purl/1269935. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1269935,
title = {Materials Data on Nb3SnS6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.86 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Sn2+ atom.},
doi = {10.17188/1269935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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