Materials Data on TaTlSe3 by Materials Project
Abstract
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-12027
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; TaTlSe3; Se-Ta-Tl
- OSTI Identifier:
- 1188528
- DOI:
- https://doi.org/10.17188/1188528
Citation Formats
The Materials Project. Materials Data on TaTlSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1188528.
The Materials Project. Materials Data on TaTlSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1188528
The Materials Project. 2020.
"Materials Data on TaTlSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1188528. https://www.osti.gov/servlets/purl/1188528. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1188528,
title = {Materials Data on TaTlSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1188528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}