Materials Data on AcDy3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316666· OSTI ID:1316666

AcDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Dy atoms to form AcDy12 cuboctahedra that share corners with four equivalent AcDy12 cuboctahedra, corners with eight equivalent DyAc4Dy8 cuboctahedra, edges with eight equivalent AcDy12 cuboctahedra, edges with sixteen equivalent DyAc4Dy8 cuboctahedra, faces with four equivalent AcDy12 cuboctahedra, and faces with fourteen DyAc4Dy8 cuboctahedra. There are eight shorter (3.65 Å) and four longer (3.68 Å) Ac–Dy bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ac and eight Dy atoms to form DyAc4Dy8 cuboctahedra that share corners with twelve equivalent DyAc4Dy8 cuboctahedra, edges with eight equivalent AcDy12 cuboctahedra, edges with sixteen DyAc4Dy8 cuboctahedra, faces with four equivalent AcDy12 cuboctahedra, and faces with fourteen DyAc4Dy8 cuboctahedra. There are four shorter (3.65 Å) and four longer (3.68 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to four equivalent Ac and eight equivalent Dy atoms to form DyAc4Dy8 cuboctahedra that share corners with four equivalent DyAc4Dy8 cuboctahedra, corners with eight equivalent AcDy12 cuboctahedra, edges with twenty-four DyAc4Dy8 cuboctahedra, faces with six equivalent AcDy12 cuboctahedra, and faces with twelve DyAc4Dy8 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: 1316666
• Report Number(s): mp-985301
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ac-Dy
AcDy3
crystal structure