Materials Data on Tl3AgI5 by Materials Project
AgTl3I5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ag2+ is bonded to six I1- atoms to form face-sharing AgI6 octahedra. There are three shorter (3.10 Å) and three longer (3.14 Å) Ag–I bond lengths. There are six 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 3.36–4.25 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 3.36–4.25 Å. In the third 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 3.36–4.25 Å. In the fourth 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 3.47–4.24 Å. In the fifth 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 3.47–4.24 Å. In the sixth 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 3.47–4.24 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. 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 3.30 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 3.30 Å. In the fifth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. The I–Tl bond length is 3.63 Å. In the sixth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. In the seventh I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å. In the eighth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the ninth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the tenth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the eleventh I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the twelfth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. The I–Tl bond length is 3.64 Å. In the thirteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Tl bond lengths are 3.64 Å. In the fourteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. In the fifteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. In the sixteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å.
- 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:
- 1202172
- Report Number(s):
- mp-28043
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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