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Title: Materials Data on Cs2LiFe(CN)6 by Materials Project

Abstract

Cs2Li(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent LiN6 octahedra. All Cs–N bond lengths are 3.79 Å. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Li–N bond lengths are 2.24 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Li1+, and one C2+ atom.

Publication Date:
Other Number(s):
mp-21013
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; Cs2LiFe(CN)6; C-Cs-Fe-Li-N
OSTI Identifier:
1196257
DOI:
https://doi.org/10.17188/1196257

Citation Formats

The Materials Project. Materials Data on Cs2LiFe(CN)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196257.
The Materials Project. Materials Data on Cs2LiFe(CN)6 by Materials Project. United States. doi:https://doi.org/10.17188/1196257
The Materials Project. 2020. "Materials Data on Cs2LiFe(CN)6 by Materials Project". United States. doi:https://doi.org/10.17188/1196257. https://www.osti.gov/servlets/purl/1196257. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1196257,
title = {Materials Data on Cs2LiFe(CN)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Li(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent LiN6 octahedra. All Cs–N bond lengths are 3.79 Å. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Li–N bond lengths are 2.24 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Li1+, and one C2+ atom.},
doi = {10.17188/1196257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}