Materials Data on Y2Mg by Materials Project

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

DOI:https://doi.org/10.17188/1740478· OSTI ID:1740478

MgY2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form MgY9Mg3 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY9Mg3 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY9Mg3 cuboctahedra, and faces with sixteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.46 Å. There are six shorter (3.46 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.40–3.50 Å. In the second Y site, Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve equivalent YY8Mg4 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: 1740478
• Report Number(s): mp-1094378
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
Y2Mg
crystal structure