Materials Data on CuI by Materials Project

doi:10.17188/1199029

Title: Materials Data on CuI by Materials Project

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Abstract

CuI is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuI sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.67 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-22863

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cu-I; CuI; crystal structure

OSTI Identifier:: 1199029

DOI:: https://doi.org/10.17188/1199029

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                    Materials Data on CuI by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199029.

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                    Materials Data on CuI by Materials Project.  United States.  doi:https://doi.org/10.17188/1199029

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                    2020.  
"Materials Data on CuI by Materials Project".  United States.  doi:https://doi.org/10.17188/1199029.  https://www.osti.gov/servlets/purl/1199029. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1199029,

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

  
  abstractNote = {CuI is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuI sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.67 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.},

  doi          = {10.17188/1199029},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199029

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Materials Data on CuI by Materials Project

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CuI crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.70 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.
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