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Title: Materials Data on Rb2FeC5N6O by Materials Project

Abstract

Rb2FeC5N6O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.16–3.65 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.11–3.61 Å. The Rb–O bond length is 3.26 Å. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There is three shorter (1.92 Å) and two longer (1.93 Å) Fe–C bond length. The Fe–N bond length is 1.66 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–Nmore » bond length is 1.17 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+ and one C+3.20+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+3.20+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+3.20+ atom. O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N3- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622613
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; Rb2FeC5N6O; C-Fe-N-O-Rb
OSTI Identifier:
1278146
DOI:
10.17188/1278146

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb2FeC5N6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278146.
Persson, Kristin, & Project, Materials. Materials Data on Rb2FeC5N6O by Materials Project. United States. doi:10.17188/1278146.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb2FeC5N6O by Materials Project". United States. doi:10.17188/1278146. https://www.osti.gov/servlets/purl/1278146. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278146,
title = {Materials Data on Rb2FeC5N6O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2FeC5N6O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.16–3.65 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.11–3.61 Å. The Rb–O bond length is 3.26 Å. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There is three shorter (1.92 Å) and two longer (1.93 Å) Fe–C bond length. The Fe–N bond length is 1.66 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+ and one C+3.20+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+3.20+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+3.20+ atom. O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N3- atom.},
doi = {10.17188/1278146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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