Materials Data on KH(CO2)2 by Materials Project

doi:10.17188/1712028

Title: Materials Data on KH(CO2)2 by Materials Project

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Abstract

KHC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.97 Å. 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 (1.25 Å) and one longer (1.28 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 (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and onemore »« less

Publication Date:: Fri Jan 11 23:00:00 EST 2019

Other Number(s):: mp-1203452

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-H-K-O; KH(CO2)2; crystal structure

OSTI Identifier:: 1712028

DOI:: https://doi.org/10.17188/1712028

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                    Materials Data on KH(CO2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1712028.

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                    Materials Data on KH(CO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1712028

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                    2019.  
"Materials Data on KH(CO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1712028.  https://www.osti.gov/servlets/purl/1712028. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1712028,

  title        = {Materials Data on KH(CO2)2 by Materials Project},

  
  abstractNote = {KHC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.97 Å. 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 (1.25 Å) and one longer (1.28 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 (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one C3+, and one H1+ atom.},

  doi          = {10.17188/1712028},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 23:00:00 EST 2019},

  month        = {Fri Jan 11 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1712028

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