Materials Data on YTlS2 by Materials Project
YTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Y–S bond lengths are 2.77 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.26 Å. S2- is bonded to three equivalent Y3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SY3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1736381
- Report Number(s):
- mp-1066131
- Country of Publication:
- United States
- Language:
- English
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