Materials Data on Rb2Be3Zn2F12 by Materials Project

doi:10.17188/1683917

Title: Materials Data on Rb2Be3Zn2F12 by Materials Project

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Abstract

Rb2Be3Zn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.26 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1209690

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; Rb2Be3Zn2F12; Be-F-Rb-Zn

OSTI Identifier:: 1683917

DOI:: https://doi.org/10.17188/1683917

Citation Formats


                    The Materials Project. Materials Data on Rb2Be3Zn2F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683917.

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                    The Materials Project. Materials Data on Rb2Be3Zn2F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683917

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                    The Materials Project. 2020.  
"Materials Data on Rb2Be3Zn2F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683917.  https://www.osti.gov/servlets/purl/1683917. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1683917,

  title        = {Materials Data on Rb2Be3Zn2F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2Be3Zn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.26 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Be2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Zn2+ atom.},

  doi          = {10.17188/1683917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1683917

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