U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb3SnS6 by Materials Project
Abstract
Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm 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. All Nb–S bond lengths are 2.51 Å. 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 2.87 Å. S2- is bonded to three Nb+3.33+ and one Sn2+ atom to form a mixture of distorted edge, face, and corner-sharing SNb3Sn trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-9407
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Nb-S-Sn; Nb3SnS6
- OSTI Identifier:
- 1313196
- DOI:
- https://doi.org/10.17188/1313196
Citation Formats
Materials Data on Nb3SnS6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1313196.
Materials Data on Nb3SnS6 by Materials Project. United States. doi:https://doi.org/10.17188/1313196
2020.
"Materials Data on Nb3SnS6 by Materials Project". United States. doi:https://doi.org/10.17188/1313196. https://www.osti.gov/servlets/purl/1313196. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1313196,
title = {Materials Data on Nb3SnS6 by Materials Project},
abstractNote = {Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm 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. All Nb–S bond lengths are 2.51 Å. 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 2.87 Å. S2- is bonded to three Nb+3.33+ and one Sn2+ atom to form a mixture of distorted edge, face, and corner-sharing SNb3Sn trigonal pyramids.},
doi = {10.17188/1313196},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}