Materials Data on Gd(Al2Cr)4 by Materials Project
Gd(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Gd–Cr bond lengths are 3.41 Å. There are four shorter (3.03 Å) and eight longer (3.21 Å) Gd–Al bond lengths. Cr is bonded to two equivalent Gd, two equivalent Cr, and eight Al atoms to form distorted CrGd2Al8Cr2 cuboctahedra that share corners with eight equivalent AlGd2Al6Cr4 cuboctahedra, corners with ten equivalent CrGd2Al8Cr2 cuboctahedra, edges with four equivalent CrGd2Al8Cr2 cuboctahedra, edges with four equivalent AlGd2Al6Cr4 cuboctahedra, faces with six equivalent CrGd2Al8Cr2 cuboctahedra, and faces with eight equivalent AlGd2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. There are four shorter (2.58 Å) and four longer (2.69 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Gd, four equivalent Cr, and six Al atoms to form distorted AlGd2Al6Cr4 cuboctahedra that share corners with eight equivalent CrGd2Al8Cr2 cuboctahedra, corners with ten equivalent AlGd2Al6Cr4 cuboctahedra, edges with three equivalent AlGd2Al6Cr4 cuboctahedra, edges with four equivalent CrGd2Al8Cr2 cuboctahedra, faces with seven equivalent AlGd2Al6Cr4 cuboctahedra, and faces with eight equivalent CrGd2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Gd, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.90 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:
- 1196471
- Report Number(s):
- mp-21195
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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