Materials Data on CuTeSeI by Materials Project

doi:10.17188/1651635

Title: Materials Data on CuTeSeI by Materials Project

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Abstract

CuTeSeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuTeSeI sheets oriented in the (0, 0, 1) direction. Cu3+ is bonded to one Te1-, one Se1-, and two equivalent I1- atoms to form corner-sharing CuTeSeI2 tetrahedra. The Cu–Te bond length is 2.56 Å. The Cu–Se bond length is 2.41 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–I bond lengths. Te1- is bonded in a 5-coordinate geometry to one Cu3+ and two equivalent Se1- atoms. There are one shorter (2.61 Å) and one longer (2.67 Å) Te–Se bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. I1- is bonded in a distorted water-like geometry to two equivalent Cu3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1213068

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; CuTeSeI; Cu-I-Se-Te

OSTI Identifier:: 1651635

DOI:: https://doi.org/10.17188/1651635

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                    The Materials Project. Materials Data on CuTeSeI by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651635.

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                    The Materials Project. Materials Data on CuTeSeI by Materials Project.  United States.  doi:https://doi.org/10.17188/1651635

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                    The Materials Project. 2020.  
"Materials Data on CuTeSeI by Materials Project".  United States.  doi:https://doi.org/10.17188/1651635.  https://www.osti.gov/servlets/purl/1651635. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1651635,

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

  author       = {The Materials Project},

  abstractNote = {CuTeSeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuTeSeI sheets oriented in the (0, 0, 1) direction. Cu3+ is bonded to one Te1-, one Se1-, and two equivalent I1- atoms to form corner-sharing CuTeSeI2 tetrahedra. The Cu–Te bond length is 2.56 Å. The Cu–Se bond length is 2.41 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–I bond lengths. Te1- is bonded in a 5-coordinate geometry to one Cu3+ and two equivalent Se1- atoms. There are one shorter (2.61 Å) and one longer (2.67 Å) Te–Se bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. I1- is bonded in a distorted water-like geometry to two equivalent Cu3+ atoms.},

  doi          = {10.17188/1651635},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1651635

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