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Title: 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}
}