Materials Data on CsCaBr3 by Materials Project

doi:10.17188/1204483

Title: Materials Data on CsCaBr3 by Materials Project

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Abstract

CsCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. All Cs–Br bond lengths are 4.08 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-30056

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; CsCaBr3; Br-Ca-Cs

OSTI Identifier:: 1204483

DOI:: https://doi.org/10.17188/1204483

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                    The Materials Project. Materials Data on CsCaBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204483.

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                    The Materials Project. Materials Data on CsCaBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204483

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                    The Materials Project. 2020.  
"Materials Data on CsCaBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204483.  https://www.osti.gov/servlets/purl/1204483. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204483,

  title        = {Materials Data on CsCaBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCaBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent CaBr6 octahedra. All Cs–Br bond lengths are 4.08 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 CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1204483},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204483

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