Materials Data on KHCO3 by Materials Project

doi:10.17188/1674905

Title: Materials Data on KHCO3 by Materials Project

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Abstract

KHCO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one C4+, and one H1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1190956

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; KHCO3; C-H-K-O

OSTI Identifier:: 1674905

DOI:: https://doi.org/10.17188/1674905

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                    The Materials Project. Materials Data on KHCO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674905.

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                    The Materials Project. Materials Data on KHCO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674905

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                    The Materials Project. 2020.  
"Materials Data on KHCO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674905.  https://www.osti.gov/servlets/purl/1674905. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1674905,

  title        = {Materials Data on KHCO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHCO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one C4+, and one H1+ atom.},

  doi          = {10.17188/1674905},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674905

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