Materials Data on U6Al43W4 by Materials Project
U6W4Al43 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to one U, one W, and fifteen Al atoms. The U–U bond length is 3.16 Å. The U–W bond length is 3.62 Å. There are a spread of U–Al bond distances ranging from 3.04–3.47 Å. In the second U site, U is bonded in a 8-coordinate geometry to one U, one W, and fifteen Al atoms. The U–U bond length is 3.17 Å. The U–W bond length is 3.61 Å. There are a spread of U–Al bond distances ranging from 3.05–3.48 Å. There are three inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.58–2.72 Å. In the second W site, W is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.58–2.72 Å. In the third W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of W–Al bond distances ranging from 2.67–2.87 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to three U and nine Al atoms to form a mixture of corner and face-sharing AlU3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one W, and two equivalent Al atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one W, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one W, and two equivalent Al atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two W atoms. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one U, two W, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.86 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one U, two W, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.88 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to four U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the eleventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one W, and three Al atoms. The Al–Al bond length is 2.87 Å. In the twelfth Al site, Al is bonded in a 1-coordinate geometry to two U, one W, and three Al atoms. The Al–Al bond length is 2.87 Å. In the thirteenth Al site, Al is bonded in a 1-coordinate geometry to two U, one W, and three Al atoms. The Al–Al bond length is 2.86 Å. In the fourteenth Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one W, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the fifteenth Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one W, and nine Al atoms. The Al–Al bond length is 3.01 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1708571
- Report Number(s):
- mp-1205254
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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