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Title: Materials Data on NbTeCl9 by Materials Project

Abstract

NbTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NbTeCl9 ribbon oriented in the (1, 0, 0) direction. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Nb–Cl bond distances ranging from 2.30–2.50 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three equivalent NbCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Te–Cl bond distances ranging from 2.34–3.08 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. 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 distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site,more » Cl1- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-29713
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; NbTeCl9; Cl-Nb-Te
OSTI Identifier:
1204186
DOI:
https://doi.org/10.17188/1204186

Citation Formats

The Materials Project. Materials Data on NbTeCl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204186.
The Materials Project. Materials Data on NbTeCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1204186
The Materials Project. 2020. "Materials Data on NbTeCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1204186. https://www.osti.gov/servlets/purl/1204186. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1204186,
title = {Materials Data on NbTeCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {NbTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NbTeCl9 ribbon oriented in the (1, 0, 0) direction. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Nb–Cl bond distances ranging from 2.30–2.50 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three equivalent NbCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Te–Cl bond distances ranging from 2.34–3.08 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. 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 distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.},
doi = {10.17188/1204186},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}