Materials Data on TlSbS2 by Materials Project
TlSbS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–S bond distances ranging from 3.20–3.34 Å. In the second Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Tl–S bond distances ranging from 3.22–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.88 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the second S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the third S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids.
- 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:
- 1283087
- Report Number(s):
- mp-676540
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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