Materials Data on KHCO3 by Materials Project

doi:10.17188/1199689

Title: Materials Data on KHCO3 by Materials Project

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Abstract

KHCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to one H1+ and ten O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.72–3.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one C4+, and one H1+ atom.

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-23724

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:: 1199689

DOI:: https://doi.org/10.17188/1199689

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                    The Materials Project. Materials Data on KHCO3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1199689.

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                    The Materials Project. Materials Data on KHCO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199689

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                    The Materials Project. 2017.  
"Materials Data on KHCO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199689.  https://www.osti.gov/servlets/purl/1199689. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1199689,

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

  author       = {The Materials Project},

  abstractNote = {KHCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to one H1+ and ten O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.72–3.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one C4+, and one H1+ atom.},

  doi          = {10.17188/1199689},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199689

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