Materials Data on LaMg2 by Materials Project

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

DOI:https://doi.org/10.17188/1729106· OSTI ID:1729106

Mg2La crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent La atoms to form MgLa5Mg7 cuboctahedra that share corners with six equivalent MgLa5Mg7 cuboctahedra, corners with six equivalent LaLa3Mg9 cuboctahedra, edges with five equivalent LaLa3Mg9 cuboctahedra, edges with six equivalent MgLa5Mg7 cuboctahedra, faces with five equivalent MgLa5Mg7 cuboctahedra, and faces with eight equivalent LaLa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. There are a spread of Mg–La bond distances ranging from 3.52–3.66 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg and four equivalent La atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Mg–Mg bond lengths. There are two shorter (3.43 Å) and two longer (3.49 Å) Mg–La bond lengths. La is bonded to nine Mg and three equivalent La atoms to form LaLa3Mg9 cuboctahedra that share corners with six equivalent MgLa5Mg7 cuboctahedra, corners with six equivalent LaLa3Mg9 cuboctahedra, edges with four equivalent LaLa3Mg9 cuboctahedra, edges with five equivalent MgLa5Mg7 cuboctahedra, faces with six equivalent LaLa3Mg9 cuboctahedra, and faces with eight equivalent MgLa5Mg7 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.35 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: 1729106
• Report Number(s): mp-1094168
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mg
LaMg2
crystal structure