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DOE OSTI · 1201813

Materials Data on Bi4Se3 by Materials Project

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Abstract

Bi4Se3 is Calaverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi4Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.12 Å) Bi–Se bond lengths. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Bi+1.50+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Bi+1.50+ atoms.

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36 MATERIALS SCIENCEBi-SeBi4Se3crystal structure

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2020-07-16. Materials Data on Bi4Se3 by Materials Project. https://doi.org/10.17188/1201813

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