Materials Data on Tl3BiI6 by Materials Project
Tl3BiI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–4.24 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 3.54–4.19 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.35–4.28 Å. Bi3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Bi–I bond distances ranging from 3.04–3.20 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to four Tl1+ and one Bi3+ atom.
- 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:
- 1276147
- Report Number(s):
- mp-571219
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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