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Title: Materials Data on Cs2RbFe(CN)6 by Materials Project

Abstract

Cs2Rb(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Rb(CN)6 framework. In the Cs2Rb(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.67 Å. Rb1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.99 Å) and two longer (3.04 Å) Rb–N bond lengths. 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 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 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Rb1+, and one C2+ atom. In themore » third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505661
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; Cs2RbFe(CN)6; C-Cs-Fe-N-Rb
OSTI Identifier:
1262676
DOI:
10.17188/1262676

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2RbFe(CN)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262676.
Persson, Kristin, & Project, Materials. Materials Data on Cs2RbFe(CN)6 by Materials Project. United States. doi:10.17188/1262676.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2RbFe(CN)6 by Materials Project". United States. doi:10.17188/1262676. https://www.osti.gov/servlets/purl/1262676. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1262676,
title = {Materials Data on Cs2RbFe(CN)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2Rb(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Rb(CN)6 framework. In the Cs2Rb(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.67 Å. Rb1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.99 Å) and two longer (3.04 Å) Rb–N bond lengths. 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 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 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Rb1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom.},
doi = {10.17188/1262676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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