Materials Data on Bi2Te3 by Materials Project
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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1274403
- Report Number(s):
- mp-568390
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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