Materials Data on KGaH9C3F by Materials Project

doi:10.17188/1707027

Title: Materials Data on KGaH9C3F by Materials Project

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Abstract

KGaC3H9F is alpha Po structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight KGaC3H9F clusters. K1+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All K–F bond lengths are 2.73 Å. Ga3+ is bonded in a tetrahedral geometry to three equivalent C4- and one F1- atom. All Ga–C bond lengths are 1.99 Å. The Ga–F bond length is 2.05 Å. C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share corners with two equivalent CGaH3 tetrahedra and a cornercorner with one FK3Ga trigonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. F1- is bonded to three equivalent K1+ and one Ga3+ atom to form distorted FK3Ga trigonal pyramids that share corners with three equivalent CGaH3 tetrahedra and edges with threemore » equivalent FK3Ga trigonal pyramids.« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1203242

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; KGaH9C3F; C-F-Ga-H-K

OSTI Identifier:: 1707027

DOI:: https://doi.org/10.17188/1707027

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                    The Materials Project. Materials Data on KGaH9C3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707027.

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                    The Materials Project. Materials Data on KGaH9C3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1707027

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                    The Materials Project. 2020.  
"Materials Data on KGaH9C3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1707027.  https://www.osti.gov/servlets/purl/1707027. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1707027,

  title        = {Materials Data on KGaH9C3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KGaC3H9F is alpha Po structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight KGaC3H9F clusters. K1+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All K–F bond lengths are 2.73 Å. Ga3+ is bonded in a tetrahedral geometry to three equivalent C4- and one F1- atom. All Ga–C bond lengths are 1.99 Å. The Ga–F bond length is 2.05 Å. C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share corners with two equivalent CGaH3 tetrahedra and a cornercorner with one FK3Ga trigonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. F1- is bonded to three equivalent K1+ and one Ga3+ atom to form distorted FK3Ga trigonal pyramids that share corners with three equivalent CGaH3 tetrahedra and edges with three equivalent FK3Ga trigonal pyramids.},

  doi          = {10.17188/1707027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1707027

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