Materials Data on YMg by Materials Project

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

DOI:https://doi.org/10.17188/1749321· OSTI ID:1749321

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 four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with eight equivalent MgY8Mg4 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.47 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.27–3.39 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with seven YY6Mg6 cuboctahedra, edges with eleven MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. There are two shorter (3.30 Å) and two longer (3.47 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.40–3.60 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form distorted MgY6Mg6 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.47 Å. There are two shorter (3.31 Å) and four longer (3.33 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form distorted YY4Mg8 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY6Mg6 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.54 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.49 Å) Y–Y bond lengths. In the third Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with eight equivalent YY4Mg8 cuboctahedra, edges with ten MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. Both Y–Y bond lengths are 3.47 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: 1749321
• Report Number(s): mp-1094447
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
YMg
crystal structure