Materials Data on Nb3ICl6 by Materials Project
Abstract
Nb3ICl6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded in a distorted square co-planar geometry to one I1- and four Cl1- atoms. The Nb–I bond length is 3.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.46–2.48 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-28585
- 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; Nb3ICl6; Cl-I-Nb
- OSTI Identifier:
- 1202684
- DOI:
- https://doi.org/10.17188/1202684
Citation Formats
The Materials Project. Materials Data on Nb3ICl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202684.
The Materials Project. Materials Data on Nb3ICl6 by Materials Project. United States. doi:https://doi.org/10.17188/1202684
The Materials Project. 2020.
"Materials Data on Nb3ICl6 by Materials Project". United States. doi:https://doi.org/10.17188/1202684. https://www.osti.gov/servlets/purl/1202684. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1202684,
title = {Materials Data on Nb3ICl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3ICl6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded in a distorted square co-planar geometry to one I1- and four Cl1- atoms. The Nb–I bond length is 3.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.46–2.48 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms.},
doi = {10.17188/1202684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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