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Title: Materials Data on K2FeCu(CN)6 by Materials Project

Abstract

K2CuFe(CN)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one iron molecule and one K2Cu(CN)6 framework. In the K2Cu(CN)6 framework, K1+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.32 Å. Cu1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 1.94–2.60 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 distorted 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 distorted single-bond geometry to two equivalent K1+, one Cu1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Cu1+, and onemore » C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-568816
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; K2FeCu(CN)6; C-Cu-Fe-K-N
OSTI Identifier:
1274711
DOI:
10.17188/1274711

Citation Formats

The Materials Project. Materials Data on K2FeCu(CN)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274711.
The Materials Project. Materials Data on K2FeCu(CN)6 by Materials Project. United States. doi:10.17188/1274711.
The Materials Project. 2020. "Materials Data on K2FeCu(CN)6 by Materials Project". United States. doi:10.17188/1274711. https://www.osti.gov/servlets/purl/1274711. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1274711,
title = {Materials Data on K2FeCu(CN)6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuFe(CN)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one iron molecule and one K2Cu(CN)6 framework. In the K2Cu(CN)6 framework, K1+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.32 Å. Cu1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 1.94–2.60 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 distorted 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 distorted single-bond geometry to two equivalent K1+, one Cu1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Cu1+, and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.},
doi = {10.17188/1274711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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