Materials Data on Bi8Te9 by Materials Project
Bi8Te9 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 and six BiTe sheets oriented in the (0, 0, 1) direction. In each Bi2Te3 sheet, Bi+2.25+ 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 (3.27 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 Bi+2.25+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi+2.25+ atoms to form edge-sharing TeBi6 octahedra. In each BiTe sheet, there are three inequivalent Bi+2.25+ sites. In the first Bi+2.25+ site, Bi+2.25+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.65 Å. In the second Bi+2.25+ site, Bi+2.25+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.11 Å) and three longer (3.28 Å) Bi–Te bond lengths. In the third Bi+2.25+ site, Bi+2.25+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+2.25+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+2.25+ atoms. In the third Te2- site, Te2- is bonded to six Bi+2.25+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°.
- 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:
- 1276750
- Report Number(s):
- mp-580062
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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