Materials Data on Tl5Se2I by Materials Project
Tl5Se2I crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three equivalent Se2- and two equivalent I1- atoms. There are one shorter (3.09 Å) and two longer (3.32 Å) Tl–Se bond lengths. Both Tl–I bond lengths are 3.76 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form corner-sharing TlSe4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.32 Å. Both Tl–I bond lengths are 3.53 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. I1- is bonded in a distorted q6 geometry to ten Tl1+ 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:
- 1199542
- Report Number(s):
- mp-23488
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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