Materials Data on RbCaBr3 by Materials Project

doi:10.17188/1317284

Title: Materials Data on RbCaBr3 by Materials Project

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Abstract

RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve 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. There are a spread of Rb–Br bond distances ranging from 3.98–4.14 Å. Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.86–2.88 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-998198

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:: 1317284

DOI:: https://doi.org/10.17188/1317284

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                    The Materials Project. Materials Data on RbCaBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317284.

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                    The Materials Project. Materials Data on RbCaBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317284

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                    The Materials Project. 2020.  
"Materials Data on RbCaBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317284.  https://www.osti.gov/servlets/purl/1317284. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1317284,

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

  author       = {The Materials Project},

  abstractNote = {RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve 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. There are a spread of Rb–Br bond distances ranging from 3.98–4.14 Å. Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.86–2.88 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1317284},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317284

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