Materials Data on K3Ba3Li2Al4B6O20F by Materials Project

doi:10.17188/1730589

Title: Materials Data on K3Ba3Li2Al4B6O20F by Materials Project

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Abstract

K3Li2Ba3Al4B6O20F crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 3.07–3.29 Å. The K–F bond length is 2.61 Å. Li1+ is bonded to three equivalent O2- and one F1- atom to form corner-sharing LiO3F tetrahedra. All Li–O bond lengths are 1.94 Å. The Li–F bond length is 1.89 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are four inequivalent O2- sites. In the first O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1195057

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; K3Ba3Li2Al4B6O20F; Al-B-Ba-F-K-Li-O

OSTI Identifier:: 1730589

DOI:: https://doi.org/10.17188/1730589

Citation Formats


                    The Materials Project. Materials Data on K3Ba3Li2Al4B6O20F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730589.

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                    The Materials Project. Materials Data on K3Ba3Li2Al4B6O20F by Materials Project.  United States.  doi:https://doi.org/10.17188/1730589

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                    The Materials Project. 2020.  
"Materials Data on K3Ba3Li2Al4B6O20F by Materials Project".  United States.  doi:https://doi.org/10.17188/1730589.  https://www.osti.gov/servlets/purl/1730589. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1730589,

  title        = {Materials Data on K3Ba3Li2Al4B6O20F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Li2Ba3Al4B6O20F crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 3.07–3.29 Å. The K–F bond length is 2.61 Å. Li1+ is bonded to three equivalent O2- and one F1- atom to form corner-sharing LiO3F tetrahedra. All Li–O bond lengths are 1.94 Å. The Li–F bond length is 1.89 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms. F1- is bonded in a distorted trigonal bipyramidal geometry to three equivalent K1+ and two equivalent Li1+ atoms.},

  doi          = {10.17188/1730589},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1730589

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