Materials Data on ScTlS2 by Materials Project
ScTlS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form edge-sharing ScS6 octahedra. All Sc–S bond lengths are 2.61 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.21 Å. S2- is bonded to three equivalent Sc3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner, edge, and face-sharing SSc3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
- 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:
- 1189515
- Report Number(s):
- mp-13312
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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