U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlWC2 by Materials Project
Abstract
WAlC2 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W5+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight equivalent AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four equivalent AlC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.14 Å) and four longer (2.18 Å) W–C bond lengths. Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight equivalent WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four equivalent WC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.19 Å) and two longer (2.36 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent W5+ and four equivalent Al3+ atoms. In the second C4- site, C4- is bonded to four equivalent W5+ and two equivalent Al3+ atoms to form a mixture of distorted edge, face, andmore »
- Publication Date:
- Other Number(s):
- mp-1228830
- 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; Al-C-W; AlWC2; crystal structure
- OSTI Identifier:
- 1686025
- DOI:
- https://doi.org/10.17188/1686025
Citation Formats
Materials Data on AlWC2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1686025.
Materials Data on AlWC2 by Materials Project. United States. doi:https://doi.org/10.17188/1686025
2020.
"Materials Data on AlWC2 by Materials Project". United States. doi:https://doi.org/10.17188/1686025. https://www.osti.gov/servlets/purl/1686025. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1686025,
title = {Materials Data on AlWC2 by Materials Project},
abstractNote = {WAlC2 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W5+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight equivalent AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four equivalent AlC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.14 Å) and four longer (2.18 Å) W–C bond lengths. Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight equivalent WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four equivalent WC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.19 Å) and two longer (2.36 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent W5+ and four equivalent Al3+ atoms. In the second C4- site, C4- is bonded to four equivalent W5+ and two equivalent Al3+ atoms to form a mixture of distorted edge, face, and corner-sharing CAl2W4 pentagonal pyramids.},
doi = {10.17188/1686025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}