Materials Data on Lu(AlCr)6 by Materials Project
Lu(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.28 Å) and eight longer (3.33 Å) Lu–Cr bond lengths. There are a spread of Lu–Al bond distances ranging from 2.91–3.03 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Lu, four Cr, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing CrLu2Al6Cr4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.58–2.66 Å. In the second Cr site, Cr is bonded to two equivalent Lu, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing CrLu2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.65–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Cr, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Lu, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.03 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Cr, and four Al atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1737163
- Report Number(s):
- mp-1222373
- Country of Publication:
- United States
- Language:
- English
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