Materials Data on Yb3Mg by Materials Project

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

DOI:https://doi.org/10.17188/1736742· OSTI ID:1736742

MgYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with four equivalent MgYb12 cuboctahedra, corners with eight equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen equivalent YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Mg and eight equivalent Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with four equivalent YbYb8Mg4 cuboctahedra, corners with eight equivalent MgYb12 cuboctahedra, edges with twenty-four YbYb8Mg4 cuboctahedra, faces with six equivalent MgYb12 cuboctahedra, and faces with twelve YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.69 Å. In the second Yb site, Yb is bonded to four equivalent Mg and eight Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with twelve equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.68 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: 1736742
• Report Number(s): mp-1187973
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Yb
Yb3Mg
crystal structure