Materials Data on Bi4(TeSe)3 by Materials Project
Bi4(TeSe)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent BiTe3Se3 octahedra, corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with nine BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are three shorter (2.91 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.11 Å. In the third Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.13 Å. In the fourth Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.12 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Se2- atoms to form distorted TeBi3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi6 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi6 octahedra, and edges with six equivalent TeBi3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. All Te–Se bond lengths are 3.99 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with six equivalent SeBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.
- 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:
- 1743933
- Report Number(s):
- mp-1227438
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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