Materials Data on Yb3Hf by Materials Project

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

DOI:https://doi.org/10.17188/1743435· OSTI ID:1743435

Yb3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight Yb and four equivalent Hf atoms to form YbYb8Hf4 cuboctahedra that share corners with twelve equivalent YbYb8Hf4 cuboctahedra, edges with eight equivalent HfYb12 cuboctahedra, edges with sixteen YbYb8Hf4 cuboctahedra, faces with four equivalent HfYb12 cuboctahedra, and faces with fourteen YbYb8Hf4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Yb–Yb bond lengths. All Yb–Hf bond lengths are 3.55 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Hf atoms to form YbYb8Hf4 cuboctahedra that share corners with four equivalent YbYb8Hf4 cuboctahedra, corners with eight equivalent HfYb12 cuboctahedra, edges with twenty-four YbYb8Hf4 cuboctahedra, faces with six equivalent HfYb12 cuboctahedra, and faces with twelve YbYb8Hf4 cuboctahedra. All Yb–Hf bond lengths are 3.56 Å. Hf is bonded to twelve Yb atoms to form HfYb12 cuboctahedra that share corners with four equivalent HfYb12 cuboctahedra, corners with eight equivalent YbYb8Hf4 cuboctahedra, edges with eight equivalent HfYb12 cuboctahedra, edges with sixteen equivalent YbYb8Hf4 cuboctahedra, faces with four equivalent HfYb12 cuboctahedra, and faces with fourteen YbYb8Hf4 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: 1743435
• Report Number(s): mp-1187966
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Yb
Yb3Hf
crystal structure