Materials Data on Na2FeH4C5(N2O)3 by Materials Project

doi:10.17188/1264407

Title: Materials Data on Na2FeH4C5(N2O)3 by Materials Project

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Abstract

Na2FeC5H4(N2O)3 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two Na2FeC5H4(N2O)3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.51 Å) and two longer (2.56 Å) Na–N bond lengths. Both Na–O bond lengths are 2.56 Å. In the second Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.49 Å) and two longer (2.56 Å) Na–N bond lengths. Both Na–O bond lengths are 2.51 Å. Fe2+ is bonded in a distorted single-bond geometry to three C+3.20+ and one N3- atom. There is one 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 three inequivalent C+3.20+ sites. In the first 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 second C+3.20+ site, C+3.20+ is bonded in a distorted single-bond geometry to one N3-more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-540591

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-Na-O; Na2FeH4C5(N2O)3; crystal structure

OSTI Identifier:: 1264407

DOI:: https://doi.org/10.17188/1264407

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                    Materials Data on Na2FeH4C5(N2O)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264407.

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                    Materials Data on Na2FeH4C5(N2O)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264407

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                    2020.  
"Materials Data on Na2FeH4C5(N2O)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264407.  https://www.osti.gov/servlets/purl/1264407. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1264407,

  title        = {Materials Data on Na2FeH4C5(N2O)3 by Materials Project},

  
  abstractNote = {Na2FeC5H4(N2O)3 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two Na2FeC5H4(N2O)3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.51 Å) and two longer (2.56 Å) Na–N bond lengths. Both Na–O bond lengths are 2.56 Å. In the second Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.49 Å) and two longer (2.56 Å) Na–N bond lengths. Both Na–O bond lengths are 2.51 Å. Fe2+ is bonded in a distorted single-bond geometry to three C+3.20+ and one N3- atom. There is one 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 three inequivalent C+3.20+ sites. In the first 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 second C+3.20+ site, C+3.20+ is bonded in a distorted single-bond geometry to 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. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Na1+ and one C+3.20+ atom. In the second 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 third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Na1+ and one C+3.20+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},

  doi          = {10.17188/1264407},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1264407

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