Materials Data on CuSe2Cl by Materials Project

doi:10.17188/1205367

Title: Materials Data on CuSe2Cl by Materials Project

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Abstract

CuClSe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuClSe2 ribbons oriented in the (0, 1, 0) direction. Cu3+ is bonded to two Se1- and two equivalent Cl1- atoms to form corner-sharing CuSe2Cl2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Se bond lengths. Both Cu–Cl bond lengths are 2.31 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. Cl1- is bonded in a water-like geometry to two equivalent Cu3+ atoms.

Publication Date:: 2020-07-17

Other Number(s):: mp-31038

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; Cl-Cu-Se; CuSe2Cl; crystal structure

OSTI Identifier:: 1205367

DOI:: https://doi.org/10.17188/1205367

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                    Materials Data on CuSe2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205367.

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                    Materials Data on CuSe2Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1205367

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                    2020.  
"Materials Data on CuSe2Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1205367.  https://www.osti.gov/servlets/purl/1205367. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1205367,

  title        = {Materials Data on CuSe2Cl by Materials Project},

  
  abstractNote = {CuClSe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuClSe2 ribbons oriented in the (0, 1, 0) direction. Cu3+ is bonded to two Se1- and two equivalent Cl1- atoms to form corner-sharing CuSe2Cl2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Se bond lengths. Both Cu–Cl bond lengths are 2.31 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. Cl1- is bonded in a water-like geometry to two equivalent Cu3+ atoms.},

  doi          = {10.17188/1205367},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205367

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