Materials Data on YbEr3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316231· OSTI ID:1316231

YbEr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Er atoms to form YbEr12 cuboctahedra that share corners with four equivalent YbEr12 cuboctahedra, corners with eight equivalent ErYb4Er8 cuboctahedra, edges with eight equivalent YbEr12 cuboctahedra, edges with sixteen equivalent ErYb4Er8 cuboctahedra, faces with four equivalent YbEr12 cuboctahedra, and faces with fourteen ErYb4Er8 cuboctahedra. There are four shorter (3.55 Å) and eight longer (3.57 Å) Yb–Er bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Yb and eight Er atoms to form ErYb4Er8 cuboctahedra that share corners with twelve equivalent ErYb4Er8 cuboctahedra, edges with eight equivalent YbEr12 cuboctahedra, edges with sixteen ErYb4Er8 cuboctahedra, faces with four equivalent YbEr12 cuboctahedra, and faces with fourteen ErYb4Er8 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.57 Å) Er–Er bond lengths. In the second Er site, Er is bonded to four equivalent Yb and eight equivalent Er atoms to form ErYb4Er8 cuboctahedra that share corners with four equivalent ErYb4Er8 cuboctahedra, corners with eight equivalent YbEr12 cuboctahedra, edges with twenty-four ErYb4Er8 cuboctahedra, faces with six equivalent YbEr12 cuboctahedra, and faces with twelve ErYb4Er8 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: 1316231
• Report Number(s): mp-980070
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Yb
YbEr3
crystal structure