U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Lu6Ti4Al43 by Materials Project
Abstract
Lu6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Ti, and fifteen Al atoms. The Lu–Lu bond length is 3.47 Å. The Lu–Ti bond length is 3.47 Å. There are a spread of Lu–Al bond distances ranging from 3.07–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Lu, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances rangingmore »
- Publication Date:
- Other Number(s):
- mp-1211304
- 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-Lu-Ti; Lu6Ti4Al43; crystal structure
- OSTI Identifier:
- 1732959
- DOI:
- https://doi.org/10.17188/1732959
Citation Formats
Materials Data on Lu6Ti4Al43 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732959.
Materials Data on Lu6Ti4Al43 by Materials Project. United States. doi:https://doi.org/10.17188/1732959
2020.
"Materials Data on Lu6Ti4Al43 by Materials Project". United States. doi:https://doi.org/10.17188/1732959. https://www.osti.gov/servlets/purl/1732959. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1732959,
title = {Materials Data on Lu6Ti4Al43 by Materials Project},
abstractNote = {Lu6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Ti, and fifteen Al atoms. The Lu–Lu bond length is 3.47 Å. The Lu–Ti bond length is 3.47 Å. There are a spread of Lu–Al bond distances ranging from 3.07–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Lu, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Lu, one Ti, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlLu3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Lu and nine Al atoms to form AlLu3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlLu3Al9 cuboctahedra.},
doi = {10.17188/1732959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}