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Title: Materials Data on Cs2KFe(CN)6 by Materials Project

Abstract

Cs2K(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2K(CN)6 framework. In the Cs2K(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.86 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.85–2.89 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one K1+, and one C2+ atom. In the thirdmore » N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-505660
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; Cs2KFe(CN)6; C-Cs-Fe-K-N
OSTI Identifier:
1262675
DOI:
https://doi.org/10.17188/1262675

Citation Formats

The Materials Project. Materials Data on Cs2KFe(CN)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262675.
The Materials Project. Materials Data on Cs2KFe(CN)6 by Materials Project. United States. doi:https://doi.org/10.17188/1262675
The Materials Project. 2020. "Materials Data on Cs2KFe(CN)6 by Materials Project". United States. doi:https://doi.org/10.17188/1262675. https://www.osti.gov/servlets/purl/1262675. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1262675,
title = {Materials Data on Cs2KFe(CN)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2K(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2K(CN)6 framework. In the Cs2K(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.86 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.85–2.89 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one K1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom.},
doi = {10.17188/1262675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}