Materials Data on Cd(InSe2)2 by Materials Project

doi:10.17188/1198805

Title: Materials Data on Cd(InSe2)2 by Materials Project

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Abstract

CdIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cd–Se bond lengths are 2.70 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.79 Å. Se2- is bonded to one Cd2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeCdIn3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-22587

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; Cd(InSe2)2; Cd-In-Se

OSTI Identifier:: 1198805

DOI:: https://doi.org/10.17188/1198805

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                    The Materials Project. Materials Data on Cd(InSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198805.

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                    The Materials Project. Materials Data on Cd(InSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198805

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                    The Materials Project. 2020.  
"Materials Data on Cd(InSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198805.  https://www.osti.gov/servlets/purl/1198805. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1198805,

  title        = {Materials Data on Cd(InSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cd–Se bond lengths are 2.70 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.79 Å. Se2- is bonded to one Cd2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeCdIn3 trigonal pyramids.},

  doi          = {10.17188/1198805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1198805

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Materials Data on Cd(InSe2)2 by Materials Project

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CdIn2Se4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CdSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Cd–Se bond lengths are 2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CdSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra,more »« less
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CdIn2Se4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent In3+ atoms.
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