Materials Data on BaYb3 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1759359· OSTI ID:1759359

BaYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Yb atoms to form BaYb12 cuboctahedra that share corners with four equivalent BaYb12 cuboctahedra, corners with eight equivalent YbBa4Yb8 cuboctahedra, edges with eight equivalent BaYb12 cuboctahedra, edges with sixteen equivalent YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with fourteen YbBa4Yb8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.08 Å) Ba–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ba and eight Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with twelve equivalent YbBa4Yb8 cuboctahedra, edges with eight equivalent BaYb12 cuboctahedra, edges with sixteen YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with fourteen YbBa4Yb8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.08 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent Ba and eight equivalent Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with four equivalent YbBa4Yb8 cuboctahedra, corners with eight equivalent BaYb12 cuboctahedra, edges with twenty-four YbBa4Yb8 cuboctahedra, faces with six equivalent BaYb12 cuboctahedra, and faces with twelve YbBa4Yb8 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: 1759359
• Report Number(s): mp-1183050
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Yb
BaYb3
crystal structure