Materials Data on Ba3Y by Materials Project

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

DOI:https://doi.org/10.17188/1720541· OSTI ID:1720541

Ba3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Y atoms to form BaBa8Y4 cuboctahedra that share corners with twelve equivalent BaBa8Y4 cuboctahedra, edges with eight equivalent YBa12 cuboctahedra, edges with sixteen BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with fourteen BaBa8Y4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Y atoms to form BaBa8Y4 cuboctahedra that share corners with four equivalent BaBa8Y4 cuboctahedra, corners with eight equivalent YBa12 cuboctahedra, edges with twenty-four BaBa8Y4 cuboctahedra, faces with six equivalent YBa12 cuboctahedra, and faces with twelve BaBa8Y4 cuboctahedra. All Ba–Y bond lengths are 4.18 Å. Y is bonded to twelve Ba atoms to form YBa12 cuboctahedra that share corners with four equivalent YBa12 cuboctahedra, corners with eight equivalent BaBa8Y4 cuboctahedra, edges with eight equivalent YBa12 cuboctahedra, edges with sixteen equivalent BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with fourteen BaBa8Y4 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: 1720541
• Report Number(s): mp-1183333
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Y
Ba3Y
crystal structure