Materials Data on YbGd3 by Materials Project

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

DOI:https://doi.org/10.17188/1724880· OSTI ID:1724880

YbGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Gd atoms to form YbGd12 cuboctahedra that share corners with six equivalent YbGd12 cuboctahedra, corners with twelve GdYb4Gd8 cuboctahedra, edges with eighteen GdYb4Gd8 cuboctahedra, faces with eight equivalent YbGd12 cuboctahedra, and faces with twelve GdYb4Gd8 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.44 Å) Yb–Gd bond lengths. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.32–3.49 Å. In the second Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.32–3.49 Å. In the third Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 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: 1724880
• Report Number(s): mp-1188067
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-Yb
YbGd3
crystal structure