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Title: Materials Data on NbClF8 by Materials Project

Abstract

NbClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two NbClF8 ribbons oriented in the (0, 1, 0) direction. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.89–2.03 Å. Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.20 Å) Cl–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.

Authors:
Publication Date:
Other Number(s):
mp-649253
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; NbClF8; Cl-F-Nb
OSTI Identifier:
1280882
DOI:
https://doi.org/10.17188/1280882

Citation Formats

The Materials Project. Materials Data on NbClF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280882.
The Materials Project. Materials Data on NbClF8 by Materials Project. United States. doi:https://doi.org/10.17188/1280882
The Materials Project. 2020. "Materials Data on NbClF8 by Materials Project". United States. doi:https://doi.org/10.17188/1280882. https://www.osti.gov/servlets/purl/1280882. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280882,
title = {Materials Data on NbClF8 by Materials Project},
author = {The Materials Project},
abstractNote = {NbClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two NbClF8 ribbons oriented in the (0, 1, 0) direction. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.89–2.03 Å. Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.20 Å) Cl–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.},
doi = {10.17188/1280882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}