Materials Data on AcY3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752145· OSTI ID:1752145

AcY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Y atoms to form AcY12 cuboctahedra that share corners with four equivalent AcY12 cuboctahedra, corners with eight equivalent YAc4Y8 cuboctahedra, edges with eight equivalent AcY12 cuboctahedra, edges with sixteen equivalent YAc4Y8 cuboctahedra, faces with four equivalent AcY12 cuboctahedra, and faces with fourteen YAc4Y8 cuboctahedra. There are eight shorter (3.69 Å) and four longer (3.70 Å) Ac–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Ac and eight Y atoms to form YAc4Y8 cuboctahedra that share corners with twelve equivalent YAc4Y8 cuboctahedra, edges with eight equivalent AcY12 cuboctahedra, edges with sixteen YAc4Y8 cuboctahedra, faces with four equivalent AcY12 cuboctahedra, and faces with fourteen YAc4Y8 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Ac and eight equivalent Y atoms to form YAc4Y8 cuboctahedra that share corners with four equivalent YAc4Y8 cuboctahedra, corners with eight equivalent AcY12 cuboctahedra, edges with twenty-four YAc4Y8 cuboctahedra, faces with six equivalent AcY12 cuboctahedra, and faces with twelve YAc4Y8 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: 1752145
• Report Number(s): mp-1183226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ac-Y
AcY3
crystal structure