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DOE OSTI · 1720035

Materials Data on Bi2Se by Materials Project

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Abstract

Bi2Se is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two bismuth molecules and two Bi3Se2 sheets oriented in the (0, 0, 1) direction. In each Bi3Se2 sheet, there are three inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.39 Å. In the second Bi1+ site, Bi1+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are three shorter (2.96 Å) and three longer (3.01 Å) Bi–Se bond lengths. In the third Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.29 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi1+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to six Bi1+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 1°.

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36 MATERIALS SCIENCEBi-SeBi2Secrystal structure

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2019-01-12. Materials Data on Bi2Se by Materials Project. https://doi.org/10.17188/1720035

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36 MATERIALS SCIENCE↗