Materials Data on InCu(PSe3)2 by Materials Project

doi:10.17188/1197655

Title: Materials Data on InCu(PSe3)2 by Materials Project

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Abstract

CuInP2Se6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuInP2Se6 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent InSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All In–Se bond lengths are 2.82 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In1+, and one P5+ atom.

Publication Date:: 2020-07-14

Other Number(s):: mp-22449

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; crystal structure; Cu-In-P-Se; InCu(PSe3)2

OSTI Identifier:: 1197655

DOI:: https://doi.org/10.17188/1197655

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                    Materials Data on InCu(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197655.

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                    Materials Data on InCu(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197655

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                    2020.  
"Materials Data on InCu(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197655.  https://www.osti.gov/servlets/purl/1197655. Pub date:Tue Jul 14 20:00:00 EDT 2020

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@article{osti_1197655,

  title        = {Materials Data on InCu(PSe3)2 by Materials Project},

  
  abstractNote = {CuInP2Se6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuInP2Se6 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent InSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All In–Se bond lengths are 2.82 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In1+, and one P5+ atom.},

  doi          = {10.17188/1197655},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197655

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