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Title: Materials Data on Nb3Cl7 by Materials Project

Abstract

Nb3Cl7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Nb3Cl7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a square co-planar geometry to four Cl1- atoms. All Nb–Cl bond lengths are 2.45 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. There are five 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. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-27880
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; Nb3Cl7; Cl-Nb
OSTI Identifier:
1202047
DOI:
10.17188/1202047

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb3Cl7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1202047.
Persson, Kristin, & Project, Materials. Materials Data on Nb3Cl7 by Materials Project. United States. doi:10.17188/1202047.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Nb3Cl7 by Materials Project". United States. doi:10.17188/1202047. https://www.osti.gov/servlets/purl/1202047. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1202047,
title = {Materials Data on Nb3Cl7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb3Cl7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Nb3Cl7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a square co-planar geometry to four Cl1- atoms. All Nb–Cl bond lengths are 2.45 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. There are five 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. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.},
doi = {10.17188/1202047},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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