U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al3WC4 by Materials Project
Abstract
WAl3C4 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W6+ is bonded to six C+3.75- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four AlC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.18 Å) W–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C+3.75- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four AlC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. All Al–C bond lengths are 2.20 Å. In the second Al3+ site, Al3+ is bonded to six C+3.75- atoms to form a mixture of distorted corner, edge, and face-sharing AlC6 pentagonal pyramids. There are four shorter (2.20 Å) and two longer (2.21 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to six C+3.75- atoms to formmore »
- Publication Date:
- Other Number(s):
- mp-1228936
- 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; Al3WC4; crystal structure
- OSTI Identifier:
- 1732123
- DOI:
- https://doi.org/10.17188/1732123
Citation Formats
Materials Data on Al3WC4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732123.
Materials Data on Al3WC4 by Materials Project. United States. doi:https://doi.org/10.17188/1732123
2020.
"Materials Data on Al3WC4 by Materials Project". United States. doi:https://doi.org/10.17188/1732123. https://www.osti.gov/servlets/purl/1732123. Pub date:Mon May 04 04:00:00 UTC 2020
@article{osti_1732123,
title = {Materials Data on Al3WC4 by Materials Project},
abstractNote = {WAl3C4 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W6+ is bonded to six C+3.75- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four AlC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.18 Å) W–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C+3.75- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four AlC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. All Al–C bond lengths are 2.20 Å. In the second Al3+ site, Al3+ is bonded to six C+3.75- atoms to form a mixture of distorted corner, edge, and face-sharing AlC6 pentagonal pyramids. There are four shorter (2.20 Å) and two longer (2.21 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to six C+3.75- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four AlC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.18 Å) and two longer (2.30 Å) Al–C bond lengths. There are four inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to two equivalent W6+ and four equivalent Al3+ atoms to form a mixture of distorted corner, edge, and face-sharing CAl4W2 pentagonal pyramids. In the second C+3.75- site, C+3.75- is bonded to six Al3+ atoms to form distorted CAl6 pentagonal pyramids that share corners with twelve CAl4W2 pentagonal pyramids, edges with six CAl4W2 pentagonal pyramids, and faces with two equivalent CAl6 pentagonal pyramids. In the third C+3.75- site, C+3.75- is bonded to six Al3+ atoms to form a mixture of distorted corner, edge, and face-sharing CAl6 pentagonal pyramids. In the fourth C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four equivalent W6+ and two equivalent Al3+ atoms.},
doi = {10.17188/1732123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}