Materials Data on Be3Tl2Cd2F12 by Materials Project

doi:10.17188/1729238

Title: Materials Data on Be3Tl2Cd2F12 by Materials Project

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Abstract

Be3Cd2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CdF6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There is one shorter (1.56 Å) and three longer (1.57 Å) Be–F bond length. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Cd–F bond lengths are 2.24 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.25 Å) and three longer (2.26 Å) Cd–F bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.96–3.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.40 Å. There are four inequivalent F1- sites. In the first F1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214315

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; Be3Tl2Cd2F12; Be-Cd-F-Tl

OSTI Identifier:: 1729238

DOI:: https://doi.org/10.17188/1729238

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                    The Materials Project. Materials Data on Be3Tl2Cd2F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729238.

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                    The Materials Project. Materials Data on Be3Tl2Cd2F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729238

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                    The Materials Project. 2020.  
"Materials Data on Be3Tl2Cd2F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729238.  https://www.osti.gov/servlets/purl/1729238. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1729238,

  title        = {Materials Data on Be3Tl2Cd2F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Be3Cd2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CdF6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There is one shorter (1.56 Å) and three longer (1.57 Å) Be–F bond length. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Cd–F bond lengths are 2.24 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.25 Å) and three longer (2.26 Å) Cd–F bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.96–3.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Cd2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Cd2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Cd2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Cd2+, and one Tl1+ atom.},

  doi          = {10.17188/1729238},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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