Materials Data on Hf6Al16Ir7 by Materials Project
Hf6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Ir, and eight Al atoms. All Hf–Hf bond lengths are 3.24 Å. All Hf–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.18 Å) Hf–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Hf and eight Al atoms to form distorted IrHf4Al8 cuboctahedra that share corners with four equivalent IrHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Ir4 tetrahedra, edges with four equivalent AlHf3Ir4 tetrahedra, and faces with eight equivalent IrHf4Al8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.71 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Hf and four Ir atoms to form distorted AlHf3Ir4 tetrahedra that share corners with six equivalent IrHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Ir4 tetrahedra, edges with three equivalent IrHf4Al8 cuboctahedra, edges with three equivalent AlHf3Ir4 tetrahedra, and faces with three equivalent AlHf3Ir4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Ir atoms.
- 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:
- 1743742
- Report Number(s):
- mp-1212464
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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