Materials Data on KBe3ZnF9 by Materials Project

doi:10.17188/1193142

Title: Materials Data on KBe3ZnF9 by Materials Project

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Abstract

KBe3ZnF9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All K–F bond lengths are 2.77 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent ZnF6 octahedra and corners with two equivalent BeF4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Zn–F bond lengths are 2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Be2+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-18509

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; KBe3ZnF9; Be-F-K-Zn

OSTI Identifier:: 1193142

DOI:: https://doi.org/10.17188/1193142

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                    The Materials Project. Materials Data on KBe3ZnF9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193142.

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                    The Materials Project. Materials Data on KBe3ZnF9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193142

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                    The Materials Project. 2020.  
"Materials Data on KBe3ZnF9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193142.  https://www.osti.gov/servlets/purl/1193142. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1193142,

  title        = {Materials Data on KBe3ZnF9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBe3ZnF9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All K–F bond lengths are 2.77 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent ZnF6 octahedra and corners with two equivalent BeF4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Zn–F bond lengths are 2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Be2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Be2+ atoms.},

  doi          = {10.17188/1193142},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193142

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