U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeH7C3NO6 by Materials Project
Abstract
FeH3(CO2)3NH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of six ammonium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. In the third Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ 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 second C+1.67+ site, C+1.67+ 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 (1.28more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1203197
- 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; FeH7C3NO6; C-Fe-H-N-O
- OSTI Identifier:
- 1748449
- DOI:
- https://doi.org/10.17188/1748449
Citation Formats
The Materials Project. Materials Data on FeH7C3NO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1748449.
The Materials Project. Materials Data on FeH7C3NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1748449
The Materials Project. 2020.
"Materials Data on FeH7C3NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1748449. https://www.osti.gov/servlets/purl/1748449. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1748449,
title = {Materials Data on FeH7C3NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {FeH3(CO2)3NH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of six ammonium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. In the third Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ 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 second C+1.67+ site, C+1.67+ 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 C+1.67+ site, C+1.67+ 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 fourth C+1.67+ site, C+1.67+ 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 fifth C+1.67+ site, C+1.67+ 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 sixth C+1.67+ site, C+1.67+ 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 seventh C+1.67+ site, C+1.67+ 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 eighth C+1.67+ site, C+1.67+ 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 ninth C+1.67+ site, C+1.67+ 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 nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom.},
doi = {10.17188/1748449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.