Materials Data on In2Se3 by Materials Project

doi:10.17188/1196031

Title: Materials Data on In2Se3 by Materials Project

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Abstract

In2Se3 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three In2Se3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.85 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Se2- atoms to form edge-sharing SeSe6 octahedra. All Se–Se bond lengths are 2.92 Å. In the second Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing SeIn3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Sat May 30 00:00:00 EDT 2020

Other Number(s):: mp-20830

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; In2Se3; In-Se

OSTI Identifier:: 1196031

DOI:: https://doi.org/10.17188/1196031

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                    The Materials Project. Materials Data on In2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196031.

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                    The Materials Project. Materials Data on In2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196031

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                    The Materials Project. 2020.  
"Materials Data on In2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196031.  https://www.osti.gov/servlets/purl/1196031. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1196031,

  title        = {Materials Data on In2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In2Se3 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three In2Se3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.85 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Se2- atoms to form edge-sharing SeSe6 octahedra. All Se–Se bond lengths are 2.92 Å. In the second Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing SeIn3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1196031},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 30 00:00:00 EDT 2020},

  month        = {Sat May 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196031

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