Materials Data on KBaLiZnF6 by Materials Project

doi:10.17188/1758061

Title: Materials Data on KBaLiZnF6 by Materials Project

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Abstract

KLiBaZnF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent BaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ZnF6 octahedra. All K–F bond lengths are 2.90 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent ZnF6 octahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.06 Å. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with twelve equivalent BaF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ZnF6 octahedra. All Ba–F bond lengths are 2.90 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent LiF6 octahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–F bond lengthsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1223441

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; KBaLiZnF6; Ba-F-K-Li-Zn

OSTI Identifier:: 1758061

DOI:: https://doi.org/10.17188/1758061

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                    The Materials Project. Materials Data on KBaLiZnF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758061.

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                    The Materials Project. Materials Data on KBaLiZnF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758061

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                    The Materials Project. 2020.  
"Materials Data on KBaLiZnF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758061.  https://www.osti.gov/servlets/purl/1758061. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758061,

  title        = {Materials Data on KBaLiZnF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KLiBaZnF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent BaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ZnF6 octahedra. All K–F bond lengths are 2.90 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent ZnF6 octahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.06 Å. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with twelve equivalent BaF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ZnF6 octahedra. All Ba–F bond lengths are 2.90 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent LiF6 octahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–F bond lengths are 2.05 Å. F1- is bonded in a distorted linear geometry to two equivalent K1+, one Li1+, two equivalent Ba2+, and one Zn2+ atom.},

  doi          = {10.17188/1758061},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1758061

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