Materials Data on FeSb2C6(OF2)6 by Materials Project

doi:10.17188/1194501

Title: Materials Data on FeSb2C6(OF2)6 by Materials Project

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Abstract

Fe(CO)6(SbF6)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Fe(CO)6 clusters and four SbF6 clusters. In each Fe(CO)6 cluster, Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–C bond length. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Fri Apr 24 00:00:00 EDT 2020

Other Number(s):: mp-19466

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; FeSb2C6(OF2)6; C-F-Fe-O-Sb

OSTI Identifier:: 1194501

DOI:: https://doi.org/10.17188/1194501

Citation Formats


                    The Materials Project. Materials Data on FeSb2C6(OF2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194501.

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                    The Materials Project. Materials Data on FeSb2C6(OF2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194501

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                    The Materials Project. 2020.  
"Materials Data on FeSb2C6(OF2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194501.  https://www.osti.gov/servlets/purl/1194501. Pub date:Fri Apr 24 00:00:00 EDT 2020

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@article{osti_1194501,

  title        = {Materials Data on FeSb2C6(OF2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe(CO)6(SbF6)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Fe(CO)6 clusters and four SbF6 clusters. In each Fe(CO)6 cluster, Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–C bond length. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.91 Å) and four longer (1.93 Å) Sb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.},

  doi          = {10.17188/1194501},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Apr 24 00:00:00 EDT 2020},

  month        = {Fri Apr 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194501

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