U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta2Fe(ReSe4)2 by Materials Project
Abstract
TaReFeSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReFeSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReFeSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218144
- 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; Ta2Fe(ReSe4)2; Fe-Re-Se-Ta
- OSTI Identifier:
- 1740452
- DOI:
- https://doi.org/10.17188/1740452
Citation Formats
The Materials Project. Materials Data on Ta2Fe(ReSe4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740452.
The Materials Project. Materials Data on Ta2Fe(ReSe4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740452
The Materials Project. 2020.
"Materials Data on Ta2Fe(ReSe4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740452. https://www.osti.gov/servlets/purl/1740452. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740452,
title = {Materials Data on Ta2Fe(ReSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TaReFeSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReFeSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReFeSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent FeSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.57 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Fe2+ atoms to form distorted SeFe3Re3 pentagonal pyramids that share corners with three equivalent SeTa3Fe3 pentagonal pyramids and edges with nine SeFe3Re3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTa3Fe3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.},
doi = {10.17188/1740452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}