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Title: Materials Data on K3Co(CN)6 by Materials Project

Abstract

K3Co(CN)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of eight cobalt molecules and one K(CN)2 framework. In the K(CN)2 framework, there are four inequivalent K1+ sites. In the first 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 2.94–3.09 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.73–3.02 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 2.87–3.42 Å. In the fourth K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.06 Å. There are six inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+more » site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+2.33+ site, C+2.33+ 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 distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.33+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-680180
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; K3Co(CN)6; C-Co-K-N
OSTI Identifier:
1283537
DOI:
https://doi.org/10.17188/1283537

Citation Formats

The Materials Project. Materials Data on K3Co(CN)6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1283537.
The Materials Project. Materials Data on K3Co(CN)6 by Materials Project. United States. doi:https://doi.org/10.17188/1283537
The Materials Project. 2017. "Materials Data on K3Co(CN)6 by Materials Project". United States. doi:https://doi.org/10.17188/1283537. https://www.osti.gov/servlets/purl/1283537. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1283537,
title = {Materials Data on K3Co(CN)6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Co(CN)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of eight cobalt molecules and one K(CN)2 framework. In the K(CN)2 framework, there are four inequivalent K1+ sites. In the first 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 2.94–3.09 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.73–3.02 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 2.87–3.42 Å. In the fourth K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.06 Å. There are six inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+2.33+ site, C+2.33+ 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 distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.33+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom.},
doi = {10.17188/1283537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}