Materials Data on ZrAl3 by Materials Project
Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.84–3.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.96 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the third Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.84 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:
- 1207664
- Report Number(s):
- mp-395
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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