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Title: Materials Data on Fe2H14C8NO12 by Materials Project

Abstract

(FeH3(CO2)3)2(CH3)2NH2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of eighteen dimethylazanium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, there are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.06 Å) Fe–O bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–Omore » bond length. In the third C1+ site, C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom.« less

Publication Date:
Other Number(s):
mp-1194812
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; Fe2H14C8NO12; C-Fe-H-N-O
OSTI Identifier:
1752620
DOI:
https://doi.org/10.17188/1752620

Citation Formats

The Materials Project. Materials Data on Fe2H14C8NO12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1752620.
The Materials Project. Materials Data on Fe2H14C8NO12 by Materials Project. United States. doi:https://doi.org/10.17188/1752620
The Materials Project. 2019. "Materials Data on Fe2H14C8NO12 by Materials Project". United States. doi:https://doi.org/10.17188/1752620. https://www.osti.gov/servlets/purl/1752620. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1752620,
title = {Materials Data on Fe2H14C8NO12 by Materials Project},
author = {The Materials Project},
abstractNote = {(FeH3(CO2)3)2(CH3)2NH2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of eighteen dimethylazanium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, there are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.06 Å) Fe–O bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C1+ site, C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C1+ atom.},
doi = {10.17188/1752620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}