Materials Data on YMg3 by Materials Project

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

DOI:https://doi.org/10.17188/1679556· OSTI ID:1679556

YMg3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent YY6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.31 Å) Mg–Mg 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 YY6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. All Mg–Y bond lengths are 3.41 Å. 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 MgMg12 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Y–Y bond lengths are 3.31 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: 1679556
• Report Number(s): mp-1094750
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
YMg3
crystal structure