Materials Data on CsI2Br by Materials Project

doi:10.17188/1201868

Title: Materials Data on CsI2Br by Materials Project

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Abstract

CsI2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to six I and four equivalent Br atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.27 Å. There are a spread of Cs–Br bond distances ranging from 3.74–3.91 Å. There are two inequivalent I sites. In the first I site, I is bonded to four equivalent Cs and one I atom to form a mixture of edge and corner-sharing ICs4I trigonal bipyramids. The I–I bond length is 2.86 Å. In the second I site, I is bonded in a 1-coordinate geometry to two equivalent Cs, one I, and one Br atom. The I–Br bond length is 2.86 Å. Br is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom.

Authors:: The Materials Project

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

Other Number(s):: mp-27662

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; CsI2Br; Br-Cs-I

OSTI Identifier:: 1201868

DOI:: https://doi.org/10.17188/1201868

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                    The Materials Project. Materials Data on CsI2Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201868.

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                    The Materials Project. Materials Data on CsI2Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1201868

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                    The Materials Project. 2020.  
"Materials Data on CsI2Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1201868.  https://www.osti.gov/servlets/purl/1201868. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1201868,

  title        = {Materials Data on CsI2Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsI2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to six I and four equivalent Br atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.27 Å. There are a spread of Cs–Br bond distances ranging from 3.74–3.91 Å. There are two inequivalent I sites. In the first I site, I is bonded to four equivalent Cs and one I atom to form a mixture of edge and corner-sharing ICs4I trigonal bipyramids. The I–I bond length is 2.86 Å. In the second I site, I is bonded in a 1-coordinate geometry to two equivalent Cs, one I, and one Br atom. The I–Br bond length is 2.86 Å. Br is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom.},

  doi          = {10.17188/1201868},

  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/10.17188/1201868

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