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DOE OSTI · 1274403

Materials Data on Bi2Te3 by Materials Project

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Abstract

Bi2Te3 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.14 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.13 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.28 Å. In the second Te2- site, Te2- is bonded to six Te2- atoms to form edge-sharing TeTe6 octahedra. All Te–Te bond lengths are 3.28 Å. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEBi-TeBi2Te3crystal structure

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2020-07-16. Materials Data on Bi2Te3 by Materials Project. https://doi.org/10.17188/1274403

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