Materials Data on LiCaGaF6 by Materials Project

doi:10.17188/1189217

Title: Materials Data on LiCaGaF6 by Materials Project

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Abstract

LiCaGaF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.05 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Ca–F bond lengths are 2.31 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ga–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Ga3+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-12829

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; LiCaGaF6; Ca-F-Ga-Li

OSTI Identifier:: 1189217

DOI:: https://doi.org/10.17188/1189217

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                    The Materials Project. Materials Data on LiCaGaF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189217.

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                    The Materials Project. Materials Data on LiCaGaF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189217

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                    The Materials Project. 2020.  
"Materials Data on LiCaGaF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189217.  https://www.osti.gov/servlets/purl/1189217. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1189217,

  title        = {Materials Data on LiCaGaF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCaGaF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.05 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Ca–F bond lengths are 2.31 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ga–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Ga3+ atom.},

  doi          = {10.17188/1189217},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189217

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