Materials Data on Al3Ru by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1664111· OSTI ID:1664111

Al3Ru is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Al atoms to form RuAl12 cuboctahedra that share corners with six equivalent RuAl12 cuboctahedra, corners with twelve equivalent AlAl8Ru4 cuboctahedra, edges with eighteen AlAl8Ru4 cuboctahedra, faces with eight RuAl12 cuboctahedra, and faces with twelve AlAl8Ru4 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.73 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded to twelve Al atoms to form RuAl12 cuboctahedra that share corners with twelve equivalent RuAl12 cuboctahedra, edges with twenty-four AlAl8Ru4 cuboctahedra, faces with six equivalent RuAl12 cuboctahedra, and faces with twelve AlAl8Ru4 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.74 Å) Ru–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with four equivalent RuAl12 cuboctahedra, corners with fourteen equivalent AlAl8Ru4 cuboctahedra, edges with six RuAl12 cuboctahedra, edges with twelve AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with sixteen AlAl8Ru4 cuboctahedra. There are four shorter (2.73 Å) and four longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with twelve equivalent AlAl8Ru4 cuboctahedra, edges with eight RuAl12 cuboctahedra, edges with sixteen AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with fourteen AlAl8Ru4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with twelve AlAl8Ru4 cuboctahedra, edges with eight RuAl12 cuboctahedra, edges with sixteen AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with fourteen AlAl8Ru4 cuboctahedra.

• 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: 1664111
• Report Number(s): mp-1188814
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ru
Al3Ru
crystal structure