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Title: Materials Data on KNbCl6 by Materials Project

Abstract

KNbCl6 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three KNbCl6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.23 Å) and six longer (3.68 Å) K–Cl bond lengths. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1223400
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; KNbCl6; Cl-K-Nb
OSTI Identifier:
1746523
DOI:
https://doi.org/10.17188/1746523

Citation Formats

The Materials Project. Materials Data on KNbCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746523.
The Materials Project. Materials Data on KNbCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1746523
The Materials Project. 2020. "Materials Data on KNbCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1746523. https://www.osti.gov/servlets/purl/1746523. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746523,
title = {Materials Data on KNbCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {KNbCl6 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three KNbCl6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.23 Å) and six longer (3.68 Å) K–Cl bond lengths. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom.},
doi = {10.17188/1746523},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}