Materials Data on CsCrBr3 by Materials Project

doi:10.17188/1201389

Title: Materials Data on CsCrBr3 by Materials Project

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Abstract

CsCrBr3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent CrBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Cs–Br bond distances ranging from 3.88–4.05 Å. Cr2+ is bonded to six equivalent Br1- atoms to form CrBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent CrBr6 octahedra. All Cr–Br bond lengths are 2.67 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-27179

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; CsCrBr3; Br-Cr-Cs

OSTI Identifier:: 1201389

DOI:: https://doi.org/10.17188/1201389

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                    The Materials Project. Materials Data on CsCrBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201389.

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                    The Materials Project. Materials Data on CsCrBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201389

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                    The Materials Project. 2020.  
"Materials Data on CsCrBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201389.  https://www.osti.gov/servlets/purl/1201389. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1201389,

  title        = {Materials Data on CsCrBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCrBr3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent CrBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Cs–Br bond distances ranging from 3.88–4.05 Å. Cr2+ is bonded to six equivalent Br1- atoms to form CrBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent CrBr6 octahedra. All Cr–Br bond lengths are 2.67 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.},

  doi          = {10.17188/1201389},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1201389

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