Materials Data on Tl5Se2Cl by Materials Project
Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three equivalent Se2- and one Cl1- atom. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. The Tl–Cl bond length is 3.25 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form distorted corner-sharing TlSe4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.34 Å. Both Tl–Cl bond lengths are 3.33 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six 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:
- 1202990
- Report Number(s):
- mp-28920
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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