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Title: Materials Data on KNbCl6 by Materials Project

Abstract

KNbCl6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KNbCl6 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.76 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two 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. In the third Cl1- site, Cl1-more » is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-675801
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; KNbCl6; Cl-K-Nb
OSTI Identifier:
1282853
DOI:
https://doi.org/10.17188/1282853

Citation Formats

The Materials Project. Materials Data on KNbCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282853.
The Materials Project. Materials Data on KNbCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1282853
The Materials Project. 2020. "Materials Data on KNbCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1282853. https://www.osti.gov/servlets/purl/1282853. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282853,
title = {Materials Data on KNbCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {KNbCl6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KNbCl6 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.76 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom.},
doi = {10.17188/1282853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}