U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb3Cl8 by Materials Project
Abstract
Nb3Cl8 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Nb3Cl8 sheets oriented in the (0, 0, 1) direction. Nb+2.67+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb+2.67+ atoms.
- Publication Date:
- Other Number(s):
- mp-29950
- 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; Cl-Nb; Nb3Cl8; crystal structure
- OSTI Identifier:
- 1204383
- DOI:
- https://doi.org/10.17188/1204383
Citation Formats
Materials Data on Nb3Cl8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204383.
Materials Data on Nb3Cl8 by Materials Project. United States. doi:https://doi.org/10.17188/1204383
2020.
"Materials Data on Nb3Cl8 by Materials Project". United States. doi:https://doi.org/10.17188/1204383. https://www.osti.gov/servlets/purl/1204383. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1204383,
title = {Materials Data on Nb3Cl8 by Materials Project},
abstractNote = {Nb3Cl8 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Nb3Cl8 sheets oriented in the (0, 0, 1) direction. Nb+2.67+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb+2.67+ atoms.},
doi = {10.17188/1204383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}