Materials Data on KAlF4 by Materials Project

doi:10.17188/1203170

Title: Materials Data on KAlF4 by Materials Project

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Abstract

KAlF4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.90 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.79 Å) and four longer (1.85 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-2910

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; KAlF4; Al-F-K

OSTI Identifier:: 1203170

DOI:: https://doi.org/10.17188/1203170

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                    The Materials Project. Materials Data on KAlF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203170.

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                    The Materials Project. Materials Data on KAlF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203170

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                    The Materials Project. 2020.  
"Materials Data on KAlF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203170.  https://www.osti.gov/servlets/purl/1203170. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1203170,

  title        = {Materials Data on KAlF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAlF4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.90 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.79 Å) and four longer (1.85 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.},

  doi          = {10.17188/1203170},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203170

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