Materials Data on Pr(Al2Cr)4 by Materials Project
PrCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Pr–Cr bond lengths are 3.43 Å. There are four shorter (3.08 Å) and eight longer (3.25 Å) Pr–Al bond lengths. Cr is bonded to two equivalent Pr, two equivalent Cr, and eight Al atoms to form distorted CrPr2Al8Cr2 cuboctahedra that share corners with eight equivalent AlPr2Al6Cr4 cuboctahedra, corners with ten equivalent CrPr2Al8Cr2 cuboctahedra, edges with four equivalent CrPr2Al8Cr2 cuboctahedra, edges with four equivalent AlPr2Al6Cr4 cuboctahedra, faces with six equivalent CrPr2Al8Cr2 cuboctahedra, and faces with eight equivalent AlPr2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.59 Å) and four longer (2.71 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.86 Å. In the second Al site, Al is bonded to two equivalent Pr, four equivalent Cr, and six Al atoms to form distorted AlPr2Al6Cr4 cuboctahedra that share corners with eight equivalent CrPr2Al8Cr2 cuboctahedra, corners with ten equivalent AlPr2Al6Cr4 cuboctahedra, edges with three equivalent AlPr2Al6Cr4 cuboctahedra, edges with four equivalent CrPr2Al8Cr2 cuboctahedra, faces with seven equivalent AlPr2Al6Cr4 cuboctahedra, and faces with eight equivalent CrPr2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.89 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:
- 1662591
- Report Number(s):
- mp-1104490
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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