Materials Data on K3Fe(CO2)6 by Materials Project

doi:10.17188/1681966

Title: Materials Data on K3Fe(CO2)6 by Materials Project

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Abstract

K3Fe(CO2)6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.25 Å. In the third K1+ site, K1+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All K–O bond lengths are 2.59 Å. Fe3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Fe–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There aremore »« less

Publication Date:: Sat Jan 12 04:00:00 UTC 2019

Other Number(s):: mp-1199661

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-K-O; K3Fe(CO2)6; crystal structure

OSTI Identifier:: 1681966

DOI:: https://doi.org/10.17188/1681966

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                    Materials Data on K3Fe(CO2)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681966.

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                    Materials Data on K3Fe(CO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681966

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                    2019.  
"Materials Data on K3Fe(CO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681966.  https://www.osti.gov/servlets/purl/1681966. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1681966,

  title        = {Materials Data on K3Fe(CO2)6 by Materials Project},

  
  abstractNote = {K3Fe(CO2)6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.25 Å. In the third K1+ site, K1+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All K–O bond lengths are 2.59 Å. Fe3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Fe–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one C3+ atom.},

  doi          = {10.17188/1681966},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 04:00:00 UTC 2019},

  month        = {Sat Jan 12 04:00:00 UTC 2019}

}

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DOI: https://doi.org/10.17188/1681966

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