Materials Data on YMg2 by Materials Project

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

DOI:https://doi.org/10.17188/1710618· OSTI ID:1710618

Mg2Y crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with eighteen equivalent MgY4Mg8 cuboctahedra, edges with eight equivalent YY3Mg9 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with eight equivalent YY3Mg9 cuboctahedra, and faces with twelve MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.49 Å. All Mg–Y bond lengths are 3.30 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form MgY6Mg6 cuboctahedra that share corners with eighteen equivalent YY3Mg9 cuboctahedra, edges with eighteen MgY4Mg8 cuboctahedra, faces with six equivalent YY3Mg9 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. All Mg–Y bond lengths are 3.42 Å. Y is bonded to nine Mg and three equivalent Y atoms to form YY3Mg9 cuboctahedra that share corners with nine equivalent MgY6Mg6 cuboctahedra, corners with nine equivalent YY3Mg9 cuboctahedra, edges with six equivalent YY3Mg9 cuboctahedra, edges with twelve equivalent MgY4Mg8 cuboctahedra, faces with five equivalent YY3Mg9 cuboctahedra, and faces with fifteen MgY4Mg8 cuboctahedra. All Y–Y bond lengths are 3.42 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: 1710618
• Report Number(s): mp-1094446
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
YMg2
crystal structure