Materials Data on CsCrI3 by Materials Project

doi:10.17188/1201457

Title: Materials Data on CsCrI3 by Materials Project

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Abstract

CsCrI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent CrI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent CrI6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (4.13 Å) and six longer (4.25 Å) Cs–I bond lengths. Cr2+ is bonded to six equivalent I1- atoms to form CrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent CrI6 octahedra. All Cr–I bond lengths are 2.88 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-27259

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; CsCrI3; Cr-Cs-I

OSTI Identifier:: 1201457

DOI:: https://doi.org/10.17188/1201457

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                    The Materials Project. Materials Data on CsCrI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201457.

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                    The Materials Project. Materials Data on CsCrI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201457

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                    The Materials Project. 2020.  
"Materials Data on CsCrI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201457.  https://www.osti.gov/servlets/purl/1201457. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1201457,

  title        = {Materials Data on CsCrI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCrI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent CrI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent CrI6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (4.13 Å) and six longer (4.25 Å) Cs–I bond lengths. Cr2+ is bonded to six equivalent I1- atoms to form CrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent CrI6 octahedra. All Cr–I bond lengths are 2.88 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.},

  doi          = {10.17188/1201457},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201457

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