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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-29950
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; Nb3Cl8; Cl-Nb
OSTI Identifier:
1204383
DOI:
https://doi.org/10.17188/1204383

Citation Formats

The Materials Project. Materials Data on Nb3Cl8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204383.
The Materials Project. Materials Data on Nb3Cl8 by Materials Project. United States. doi:https://doi.org/10.17188/1204383
The Materials Project. 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},
author = {The 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}
}