Materials Data on K2ScTlBr6 by Materials Project

doi:10.17188/1700799

Title: Materials Data on K2ScTlBr6 by Materials Project

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Abstract

(K)2ScTlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one ScTlBr6 framework. In the ScTlBr6 framework, Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent ScBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.16 Å. Br1- is bonded in a linear geometry to one Sc3+ and one Tl1+ atom.

Publication Date:: 2020-05-03

Other Number(s):: mp-1111193

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Br-K-Sc-Tl; K2ScTlBr6; crystal structure

OSTI Identifier:: 1700799

DOI:: https://doi.org/10.17188/1700799

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                    Materials Data on K2ScTlBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1700799.

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                    Materials Data on K2ScTlBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700799

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                    2020.  
"Materials Data on K2ScTlBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700799.  https://www.osti.gov/servlets/purl/1700799. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1700799,

  title        = {Materials Data on K2ScTlBr6 by Materials Project},

  
  abstractNote = {(K)2ScTlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one ScTlBr6 framework. In the ScTlBr6 framework, Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent ScBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.16 Å. Br1- is bonded in a linear geometry to one Sc3+ and one Tl1+ atom.},

  doi          = {10.17188/1700799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1700799

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