Materials Data on YMg7 by Materials Project

Dataset · Tue Jul 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1652586· OSTI ID:1652586

Mg7Y crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with sixteen MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.36 Å. Both Mg–Y bond lengths are 3.31 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.35 Å. Both Mg–Y bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with six equivalent YMg12 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgY2Mg10 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eighteen MgY2Mg10 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: 1652586
• Report Number(s): mp-1016277
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
YMg7
crystal structure