Materials Data on TaTlSe3 by Materials Project
TaTlSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.40–2.88 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.19–3.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent 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:
- 1188528
- Report Number(s):
- mp-12027
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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