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DOE OSTI · 1206742

Materials Data on Bi2Te3 by Materials Project

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Abstract

Bi2Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra.

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36 MATERIALS SCIENCEBi-TeBi2Te3crystal structure

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2020-07-15. Materials Data on Bi2Te3 by Materials Project. https://doi.org/10.17188/1206742

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