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DOE OSTI · 1202064

Materials Data on BiSe by Materials Project

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Abstract

BiSe is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two bismuth molecules and two Bi2Se3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.91 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms. In the second Se2- site, Se2- is bonded to six Bi2+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms.

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36 MATERIALS SCIENCEBi-SeBiSecrystal structure

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2020-07-17. Materials Data on BiSe by Materials Project. https://doi.org/10.17188/1202064

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