Materials Data on LaMg2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752172· OSTI ID:1752172

Mg2La crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent La atoms to form distorted MgLa6Mg6 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve MgLa6Mg6 cuboctahedra, edges with seven equivalent LaLa2Mg10 cuboctahedra, edges with eleven equivalent MgLa4Mg8 cuboctahedra, faces with six equivalent LaLa2Mg10 cuboctahedra, and faces with fourteen MgLa6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.38–3.48 Å. All Mg–La bond lengths are 3.43 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form distorted MgLa4Mg8 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve MgLa6Mg6 cuboctahedra, edges with three equivalent LaLa2Mg10 cuboctahedra, edges with fifteen MgLa6Mg6 cuboctahedra, faces with eight equivalent LaLa2Mg10 cuboctahedra, and faces with twelve MgLa6Mg6 cuboctahedra. There are two shorter (3.39 Å) and four longer (3.47 Å) Mg–Mg bond lengths. There are two shorter (3.45 Å) and two longer (3.50 Å) Mg–La bond lengths. La is bonded to ten Mg and two equivalent La atoms to form LaLa2Mg10 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve MgLa6Mg6 cuboctahedra, edges with eight equivalent LaLa2Mg10 cuboctahedra, edges with ten MgLa6Mg6 cuboctahedra, faces with six equivalent LaLa2Mg10 cuboctahedra, and faces with fourteen MgLa6Mg6 cuboctahedra. Both La–La bond lengths are 3.39 Å.

• 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: 1752172
• Report Number(s): mp-1094163
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mg
LaMg2
crystal structure