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:
- Publication Date:
- Other Number(s):
- mp-557640
- 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; Nb3SnS6; Nb-S-Sn
- OSTI Identifier:
- 1269935
- DOI:
- https://doi.org/10.17188/1269935
Citation Formats
The Materials Project. Materials Data on Nb3SnS6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269935.
The Materials Project. Materials Data on Nb3SnS6 by Materials Project. United States. doi:https://doi.org/10.17188/1269935
The Materials Project. 2020.
"Materials Data on Nb3SnS6 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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}
}