Materials Data on TlInS2 by Materials Project
TlInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.36 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ 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:
- 1310580
- Report Number(s):
- mp-865274
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on TlInS2 by Materials Project