Materials Data on KCaCO3F by Materials Project

doi:10.17188/1272731

Title: Materials Data on KCaCO3F by Materials Project

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Abstract

KCaCO3F crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.81 Å. All K–F bond lengths are 2.98 Å. Ca2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing CaO6F2 hexagonal bipyramids. All Ca–O bond lengths are 2.59 Å. Both Ca–F bond lengths are 2.25 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ca2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK3Ca2 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-6867

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; KCaCO3F; C-Ca-F-K-O

OSTI Identifier:: 1272731

DOI:: https://doi.org/10.17188/1272731

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                    The Materials Project. Materials Data on KCaCO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272731.

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                    The Materials Project. Materials Data on KCaCO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1272731

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                    The Materials Project. 2020.  
"Materials Data on KCaCO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1272731.  https://www.osti.gov/servlets/purl/1272731. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1272731,

  title        = {Materials Data on KCaCO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCaCO3F crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.81 Å. All K–F bond lengths are 2.98 Å. Ca2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing CaO6F2 hexagonal bipyramids. All Ca–O bond lengths are 2.59 Å. Both Ca–F bond lengths are 2.25 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ca2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK3Ca2 trigonal bipyramids.},

  doi          = {10.17188/1272731},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272731

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