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Title: Materials Data on Cs2NaCo(CN)6 by Materials Project

Abstract

Cs2NaCo(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one Cs2Na(CN)6 framework. In the Cs2Na(CN)6 framework, Cs1+ is bonded in a 3-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.30–3.87 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.49 Å. There are three 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one C+2.33+ atom. In the thirdmore » N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Na1+, and one C+2.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669384
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; Cs2NaCo(CN)6; C-Co-Cs-N-Na
OSTI Identifier:
1281605
DOI:
10.17188/1281605

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2NaCo(CN)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281605.
Persson, Kristin, & Project, Materials. Materials Data on Cs2NaCo(CN)6 by Materials Project. United States. doi:10.17188/1281605.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2NaCo(CN)6 by Materials Project". United States. doi:10.17188/1281605. https://www.osti.gov/servlets/purl/1281605. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1281605,
title = {Materials Data on Cs2NaCo(CN)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2NaCo(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one Cs2Na(CN)6 framework. In the Cs2Na(CN)6 framework, Cs1+ is bonded in a 3-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.30–3.87 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.49 Å. There are three 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Na1+, and one C+2.33+ atom.},
doi = {10.17188/1281605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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