Materials Data on La5Mg by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655810· OSTI ID:1655810

MgLa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with eighteen equivalent LaLa9Mg3 cuboctahedra, edges with six equivalent MgLa12 cuboctahedra, edges with twelve equivalent LaLa10Mg2 cuboctahedra, faces with two equivalent MgLa12 cuboctahedra, and faces with eighteen LaLa9Mg3 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.67 Å) Mg–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with nine equivalent MgLa12 cuboctahedra, corners with nine equivalent LaLa9Mg3 cuboctahedra, edges with eighteen LaLa9Mg3 cuboctahedra, faces with three equivalent MgLa12 cuboctahedra, and faces with seventeen LaLa9Mg3 cuboctahedra. All La–La bond lengths are 3.67 Å. In the second La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen equivalent LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa9Mg3 cuboctahedra. There are two shorter (3.50 Å) and four longer (3.76 Å) La–La bond lengths.

• 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: 1655810
• Report Number(s): mp-1185091
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mg
La5Mg
crystal structure