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Title: Materials Data on CsNb4Cl11 by Materials Project

Abstract

CsNb4Cl11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.86 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form a mixture of distorted edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.64 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.51–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometrymore » to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-582146
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; CsNb4Cl11; Cl-Cs-Nb
OSTI Identifier:
1276951
DOI:
https://doi.org/10.17188/1276951

Citation Formats

The Materials Project. Materials Data on CsNb4Cl11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276951.
The Materials Project. Materials Data on CsNb4Cl11 by Materials Project. United States. doi:https://doi.org/10.17188/1276951
The Materials Project. 2020. "Materials Data on CsNb4Cl11 by Materials Project". United States. doi:https://doi.org/10.17188/1276951. https://www.osti.gov/servlets/purl/1276951. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276951,
title = {Materials Data on CsNb4Cl11 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNb4Cl11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.86 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form a mixture of distorted edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.64 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.51–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms.},
doi = {10.17188/1276951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}