Materials Data on FeH8C4(NO2)3 by Materials Project

doi:10.17188/1688937

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

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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 »« less

Publication Date:: 2019-01-13

Other Number(s):: mp-1227992

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Fe-H-N-O; FeH8C4(NO2)3; crystal structure

OSTI Identifier:: 1688937

DOI:: https://doi.org/10.17188/1688937

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                    Materials Data on FeH8C4(NO2)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1688937.

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                    Materials Data on FeH8C4(NO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688937

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                    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 04:00:00 UTC 2019

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@article{osti_1688937,

  title        = {Materials Data on FeH8C4(NO2)3 by 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}

}

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DOI: https://doi.org/10.17188/1688937

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