U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta4WC5 by Materials Project
Abstract
Ta4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.23 Å) and three longer (2.25 Å) Ta–C bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.21 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedramore »
- Publication Date:
- Other Number(s):
- mp-1218023
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Ta-W; Ta4WC5; crystal structure
- OSTI Identifier:
- 1717445
- DOI:
- https://doi.org/10.17188/1717445
Citation Formats
Materials Data on Ta4WC5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717445.
Materials Data on Ta4WC5 by Materials Project. United States. doi:https://doi.org/10.17188/1717445
2020.
"Materials Data on Ta4WC5 by Materials Project". United States. doi:https://doi.org/10.17188/1717445. https://www.osti.gov/servlets/purl/1717445. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1717445,
title = {Materials Data on Ta4WC5 by Materials Project},
abstractNote = {Ta4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.23 Å) and three longer (2.25 Å) Ta–C bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.21 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Ta+4.50+ and three equivalent W2+ atoms to form a mixture of corner and edge-sharing CTa3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1717445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}