Materials Data on TlBiSe2 by Materials Project
TlBiSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with four equivalent TlSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.06 Å) and four longer (3.08 Å) Tl–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.06 Å) and four longer (3.08 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form SeTl4Bi2 octahedra that share corners with six equivalent SeTl4Bi2 octahedra and edges with twelve SeTl2Bi4 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:
- 1683807
- Report Number(s):
- mp-1216544
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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