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Title: Materials Data on K3Fe(CN)6 by Materials Project

Abstract

K3Fe(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four iron molecules and one K(CN)2 framework. In the K(CN)2 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.04 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.26 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.95–3.39 Å. There are six 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. In the fourth C2+ site, C2+ is bonded inmore » a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth 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 sixth 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 six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted tetrahedral geometry to three K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1201023
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; K3Fe(CN)6; C-Fe-K-N
OSTI Identifier:
1714195
DOI:
10.17188/1714195

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Fe(CN)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1714195.
Persson, Kristin, & Project, Materials. Materials Data on K3Fe(CN)6 by Materials Project. United States. doi:10.17188/1714195.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on K3Fe(CN)6 by Materials Project". United States. doi:10.17188/1714195. https://www.osti.gov/servlets/purl/1714195. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1714195,
title = {Materials Data on K3Fe(CN)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Fe(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four iron molecules and one K(CN)2 framework. In the K(CN)2 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.04 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.26 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.95–3.39 Å. There are six 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. In the fourth 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 fifth 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 sixth 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 six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted tetrahedral geometry to three K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom.},
doi = {10.17188/1714195},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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