Materials Data on YMg3 by Materials Project

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

DOI:https://doi.org/10.17188/1744433· OSTI ID:1744433

YMg3 is beta-derived structured and crystallizes in the orthorhombic Imm2 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 MgY4Mg8 cuboctahedra that share corners with four equivalent YY2Mg10 cuboctahedra, corners with fourteen equivalent MgY4Mg8 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgY4Mg8 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.28–3.37 Å. There are two shorter (3.28 Å) and two longer (3.34 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY2Mg10 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. There are two shorter (3.28 Å) and four longer (3.31 Å) Mg–Mg bond lengths. There are one shorter (3.34 Å) and two longer (3.36 Å) Mg–Y bond lengths. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with four equivalent MgY4Mg8 cuboctahedra, corners with fourteen equivalent YY2Mg10 cuboctahedra, edges with two equivalent YY2Mg10 cuboctahedra, edges with sixteen MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgY4Mg8 cuboctahedra. Both Y–Y bond lengths are 3.28 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: 1744433
• Report Number(s): mp-1094411
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
YMg3
crystal structure