Materials Data on La3Lu by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685209· OSTI ID:1685209

LuLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve La atoms to form LuLa12 cuboctahedra that share corners with four equivalent LuLa12 cuboctahedra, corners with eight equivalent LaLa8Lu4 cuboctahedra, edges with eight equivalent LuLa12 cuboctahedra, edges with sixteen equivalent LaLa8Lu4 cuboctahedra, faces with four equivalent LuLa12 cuboctahedra, and faces with fourteen LaLa8Lu4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.69 Å) Lu–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Lu and eight La atoms to form LaLa8Lu4 cuboctahedra that share corners with twelve equivalent LaLa8Lu4 cuboctahedra, edges with eight equivalent LuLa12 cuboctahedra, edges with sixteen LaLa8Lu4 cuboctahedra, faces with four equivalent LuLa12 cuboctahedra, and faces with fourteen LaLa8Lu4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.69 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Lu and eight equivalent La atoms to form LaLa8Lu4 cuboctahedra that share corners with four equivalent LaLa8Lu4 cuboctahedra, corners with eight equivalent LuLa12 cuboctahedra, edges with twenty-four LaLa8Lu4 cuboctahedra, faces with six equivalent LuLa12 cuboctahedra, and faces with twelve LaLa8Lu4 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: 1685209
• Report Number(s): mp-1185170
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Lu
La3Lu
crystal structure