U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta2Ga(ReSe4)2 by Materials Project
Abstract
TaSe2TaGaSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaGaSe2 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.53 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaGaSe2 sheet, Ta+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. Ga3+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second Se2- site, Se2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218126
- 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; Ta2Ga(ReSe4)2; Ga-Re-Se-Ta
- OSTI Identifier:
- 1731243
- DOI:
- https://doi.org/10.17188/1731243
Citation Formats
The Materials Project. Materials Data on Ta2Ga(ReSe4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731243.
The Materials Project. Materials Data on Ta2Ga(ReSe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731243
The Materials Project. 2020.
"Materials Data on Ta2Ga(ReSe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731243. https://www.osti.gov/servlets/purl/1731243. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1731243,
title = {Materials Data on Ta2Ga(ReSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TaSe2TaGaSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaGaSe2 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.53 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaGaSe2 sheet, Ta+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. Ga3+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Ga3+ atoms. In the TaSe2 sheet, Ta+3.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.},
doi = {10.17188/1731243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 04 00:00:00 EDT 2020},
month = {Mon May 04 00:00:00 EDT 2020}
}