Materials Data on Y2Mg by Materials Project

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

DOI:https://doi.org/10.17188/1672161· OSTI ID:1672161

MgY2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form distorted MgY9Mg3 cuboctahedra that share corners with nine equivalent MgY9Mg3 cuboctahedra, corners with nine equivalent YY6Mg6 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with five equivalent MgY9Mg3 cuboctahedra, and faces with fifteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.49 Å. There are six shorter (3.45 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are four 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 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 3.44–3.60 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen 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 3.44–3.60 Å. In the third Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen 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. Both Y–Y bond lengths are 3.50 Å. In the fourth Y site, Y is bonded to six equivalent Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with six equivalent MgY9Mg3 cuboctahedra, and faces with fourteen 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: 1672161
• Report Number(s): mp-1094393
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
Y2Mg
crystal structure