Materials Data on Hf6Al16Rh7 by Materials Project

Dataset · Tue Oct 22 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1316511· OSTI ID:1316511

Hf6Rh7Al16 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 Rh, and eight Al atoms. All Hf–Hf bond lengths are 3.23 Å. All Hf–Rh bond lengths are 3.18 Å. There are four shorter (2.84 Å) and four longer (3.18 Å) Hf–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Hf and eight Al atoms to form distorted RhHf4Al8 cuboctahedra that share corners with four equivalent RhHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Rh4 tetrahedra, edges with four equivalent AlHf3Rh4 tetrahedra, and faces with eight equivalent RhHf4Al8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.70 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–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 Rh atoms to form distorted AlHf3Rh4 tetrahedra that share corners with six equivalent RhHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Rh4 tetrahedra, edges with three equivalent RhHf4Al8 cuboctahedra, edges with three equivalent AlHf3Rh4 tetrahedra, and faces with three equivalent AlHf3Rh4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Rh 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: 1316511
• Report Number(s): mp-983480
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Hf-Rh
Hf6Al16Rh7
crystal structure