Materials Data on FeH2(CO3)2 by Materials Project

doi:10.17188/1753154

Title: Materials Data on FeH2(CO3)2 by Materials Project

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Abstract

FeH2(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ 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 two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are six inequivalent O2- sites. Inmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1203662

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-O; FeH2(CO3)2; crystal structure

OSTI Identifier:: 1753154

DOI:: https://doi.org/10.17188/1753154

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                    Materials Data on FeH2(CO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753154.

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                    Materials Data on FeH2(CO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753154

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                    2020.  
"Materials Data on FeH2(CO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753154.  https://www.osti.gov/servlets/purl/1753154. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1753154,

  title        = {Materials Data on FeH2(CO3)2 by Materials Project},

  
  abstractNote = {FeH2(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ 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 two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Fe2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Fe2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom.},

  doi          = {10.17188/1753154},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753154

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