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DOE OSTI · 1196031

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°.

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36 MATERIALS SCIENCEcrystal structureIn-SeIn2Se3

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2020-05-30. Materials Data on In2Se3 by Materials Project. https://doi.org/10.17188/1196031

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