Materials Data on In2Se3 by Materials Project

doi:10.17188/1195094

Title: Materials Data on In2Se3 by Materials Project

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Abstract

In2Se3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three In2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.76 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.70 Å) and three longer (3.42 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one In3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six In3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-19907

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:: 1195094

DOI:: https://doi.org/10.17188/1195094

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                    The Materials Project. Materials Data on In2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195094.

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                    The Materials Project. Materials Data on In2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195094

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                    The Materials Project. 2020.  
"Materials Data on In2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195094.  https://www.osti.gov/servlets/purl/1195094. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1195094,

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

  author       = {The Materials Project},

  abstractNote = {In2Se3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three In2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.76 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.70 Å) and three longer (3.42 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one In3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six In3+ atoms.},

  doi          = {10.17188/1195094},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195094

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