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DOE OSTI · 1266263

Materials Data on Bi2Se3 by Materials Project

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Abstract

Bi2Se3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Se3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (3.10 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

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36 MATERIALS SCIENCEBi-SeBi2Se3crystal structure

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2017-06-07. Materials Data on Bi2Se3 by Materials Project. https://doi.org/10.17188/1266263

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