Materials Data on Tl6PbI10 by Materials Project
Tl6PbI10 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.43–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.56–4.08 Å. Pb4+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Pb–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.31 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.33 Å. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.93 Å. In the sixth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- 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:
- 1282463
- Report Number(s):
- mp-674339
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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