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Title: Materials Data on FeH8C4(NO2)3 by Materials Project

Abstract

FeH3(CO2)3CN3H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four guanidinium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C+2.50+ site, C+2.50+ 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 (1.27 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 C+2.50+ atom. In the second H1+ site, H1+ ismore » bonded in a single-bond geometry to one C+2.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227992
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; FeH8C4(NO2)3; C-Fe-H-N-O
OSTI Identifier:
1688937
DOI:
https://doi.org/10.17188/1688937

Citation Formats

The Materials Project. Materials Data on FeH8C4(NO2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688937.
The Materials Project. Materials Data on FeH8C4(NO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1688937
The Materials Project. 2019. "Materials Data on FeH8C4(NO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1688937. https://www.osti.gov/servlets/purl/1688937. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1688937,
title = {Materials Data on FeH8C4(NO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeH3(CO2)3CN3H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four guanidinium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C+2.50+ site, C+2.50+ 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 (1.27 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 C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom.},
doi = {10.17188/1688937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}