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Title: Materials Data on RbNb3CuCl9 by Materials Project

Abstract

RbNb3CuCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one RbNb3CuCl9 ribbon oriented in the (1, 2, 1) direction. Rb1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.70 Å) Rb–Cl bond lengths. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a 2-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. The Nb–Nb bond length is 1.90 Å. There are a spread of Nb–Cl bond distances ranging from 2.16–2.44 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.05–2.65 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded in a 1-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 1.93–2.48 Å. Cu1+ is bonded in a distorted single-bond geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.08–3.04 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and onemore » Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb+2.33+, one Cu1+, and two Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.72 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Rb1+ and one Nb+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ and one Cl1- atom. The Cl–Cl bond length is 2.12 Å. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Nb+2.33+, one Cu1+, and two Cl1- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+2.33+ and one Cl1- atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to two Nb+2.33+ atoms.« less

Publication Date:
Other Number(s):
mp-569710
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; RbNb3CuCl9; Cl-Cu-Nb-Rb
OSTI Identifier:
1275227
DOI:
10.17188/1275227

Citation Formats

The Materials Project. Materials Data on RbNb3CuCl9 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1275227.
The Materials Project. Materials Data on RbNb3CuCl9 by Materials Project. United States. doi:10.17188/1275227.
The Materials Project. 2014. "Materials Data on RbNb3CuCl9 by Materials Project". United States. doi:10.17188/1275227. https://www.osti.gov/servlets/purl/1275227. Pub date:Sun Feb 23 00:00:00 EST 2014
@article{osti_1275227,
title = {Materials Data on RbNb3CuCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNb3CuCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one RbNb3CuCl9 ribbon oriented in the (1, 2, 1) direction. Rb1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.70 Å) Rb–Cl bond lengths. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a 2-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. The Nb–Nb bond length is 1.90 Å. There are a spread of Nb–Cl bond distances ranging from 2.16–2.44 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.05–2.65 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded in a 1-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 1.93–2.48 Å. Cu1+ is bonded in a distorted single-bond geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.08–3.04 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb+2.33+, one Cu1+, and two Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.72 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Rb1+ and one Nb+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ and one Cl1- atom. The Cl–Cl bond length is 2.12 Å. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Nb+2.33+, one Cu1+, and two Cl1- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb+2.33+ and one Cl1- atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to two Nb+2.33+ atoms.},
doi = {10.17188/1275227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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