Materials Data on Ac3Ti by Materials Project

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

DOI:https://doi.org/10.17188/1708274· OSTI ID:1708274

Ac3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Ti atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with twelve equivalent AcAc8Ti4 cuboctahedra, edges with eight equivalent TiAc12 cuboctahedra, edges with sixteen AcAc8Ti4 cuboctahedra, faces with four equivalent TiAc12 cuboctahedra, and faces with fourteen AcAc8Ti4 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.74 Å) Ac–Ac bond lengths. All Ac–Ti bond lengths are 3.74 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Ti atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with four equivalent AcAc8Ti4 cuboctahedra, corners with eight equivalent TiAc12 cuboctahedra, edges with twenty-four AcAc8Ti4 cuboctahedra, faces with six equivalent TiAc12 cuboctahedra, and faces with twelve AcAc8Ti4 cuboctahedra. All Ac–Ti bond lengths are 3.71 Å. Ti is bonded to twelve Ac atoms to form TiAc12 cuboctahedra that share corners with four equivalent TiAc12 cuboctahedra, corners with eight equivalent AcAc8Ti4 cuboctahedra, edges with eight equivalent TiAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ti4 cuboctahedra, faces with four equivalent TiAc12 cuboctahedra, and faces with fourteen AcAc8Ti4 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: 1708274
• Report Number(s): mp-1183108
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ac-Ti
Ac3Ti
crystal structure