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Title: Materials Data on NbCl5 by Materials Project

Abstract

NbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbCl5 clusters. Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.28–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

Publication Date:
Other Number(s):
mp-568483
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NbCl5; Cl-Nb
OSTI Identifier:
1274456
DOI:
10.17188/1274456

Citation Formats

The Materials Project. Materials Data on NbCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274456.
The Materials Project. Materials Data on NbCl5 by Materials Project. United States. doi:10.17188/1274456.
The Materials Project. 2020. "Materials Data on NbCl5 by Materials Project". United States. doi:10.17188/1274456. https://www.osti.gov/servlets/purl/1274456. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1274456,
title = {Materials Data on NbCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {NbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbCl5 clusters. Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.28–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1274456},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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