U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb3SBr7 by Materials Project
Abstract
Nb3SBr7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3SBr7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing NbSBr5 octahedra. The Nb–S bond length is 2.41 Å. There are a spread of Nb–Br bond distances ranging from 2.57–2.85 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.
- Publication Date:
- Other Number(s):
- mp-29057
- 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; Br-Nb-S; Nb3SBr7; crystal structure
- OSTI Identifier:
- 1203131
- DOI:
- https://doi.org/10.17188/1203131
Citation Formats
Materials Data on Nb3SBr7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203131.
Materials Data on Nb3SBr7 by Materials Project. United States. doi:https://doi.org/10.17188/1203131
2020.
"Materials Data on Nb3SBr7 by Materials Project". United States. doi:https://doi.org/10.17188/1203131. https://www.osti.gov/servlets/purl/1203131. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1203131,
title = {Materials Data on Nb3SBr7 by Materials Project},
abstractNote = {Nb3SBr7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3SBr7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing NbSBr5 octahedra. The Nb–S bond length is 2.41 Å. There are a spread of Nb–Br bond distances ranging from 2.57–2.85 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.},
doi = {10.17188/1203131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}