Materials Data on YMg by Materials Project

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

DOI:https://doi.org/10.17188/1697345· OSTI ID:1697345

MgY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with six YY8Mg4 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. There are four shorter (3.42 Å) and two longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.41 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form MgY8Mg4 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with seven YY4Mg8 cuboctahedra, edges with eleven MgY4Mg8 cuboctahedra, faces with eight MgY6Mg6 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are two shorter (3.40 Å) and two longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.42 Å. In the third Mg site, Mg is bonded to eight Mg and four Y atoms to form MgY4Mg8 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY8Mg4 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.45 Å. There are two shorter (3.39 Å) and two longer (3.44 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with seven YY4Mg8 cuboctahedra, edges with eleven MgY4Mg8 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.45 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY8Mg4 cuboctahedra, faces with eight YY8Mg4 cuboctahedra, and faces with twelve MgY6Mg6 cuboctahedra. Both Y–Y bond lengths are 3.45 Å. In the third Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with six MgY4Mg8 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. Both Y–Y bond lengths are 3.45 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: 1697345
• Report Number(s): mp-1094413
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
YMg
crystal structure