Materials Data on LaYMg6 by Materials Project

Dataset · Thu May 17 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1676102· OSTI ID:1676102

Mg6LaY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent La, and two equivalent Y atoms. There are two shorter (3.24 Å) and two longer (3.31 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.28 Å. There are one shorter (3.27 Å) and one longer (3.30 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.39 Å. Both Mg–La bond lengths are 3.34 Å. Both Mg–Y bond lengths are 3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form MgLa2Y2Mg8 cuboctahedra that share corners with twelve MgLa2Y2Mg8 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with six MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.55 Å. Both Mg–Y bond lengths are 3.51 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form MgLa2Y2Mg8 cuboctahedra that share corners with twelve MgLa2Y2Mg8 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with six MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.57 Å. Both Mg–Y bond lengths are 3.59 Å. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with eight MgLa2Y2Mg8 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with four equivalent YMg12 cuboctahedra. Y is bonded to twelve Mg atoms to form distorted YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent LaMg12 cuboctahedra, edges with eight MgLa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with four equivalent LaMg12 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: 1676102
• Report Number(s): mp-1022836
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mg-Y
LaYMg6
crystal structure