Materials Data on RbCaBr3 by Materials Project

doi:10.17188/1694958

Title: Materials Data on RbCaBr3 by Materials Project

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Abstract

RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. All Rb–Br bond lengths are 4.06 Å. Ca2+ is bonded to six equivalent Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1209227

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; RbCaBr3; Br-Ca-Rb

OSTI Identifier:: 1694958

DOI:: https://doi.org/10.17188/1694958

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                    The Materials Project. Materials Data on RbCaBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694958.

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                    The Materials Project. Materials Data on RbCaBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694958

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                    The Materials Project. 2020.  
"Materials Data on RbCaBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694958.  https://www.osti.gov/servlets/purl/1694958. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1694958,

  title        = {Materials Data on RbCaBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. All Rb–Br bond lengths are 4.06 Å. Ca2+ is bonded to six equivalent Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1694958},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1694958

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