Materials Data on AcTh3 by Materials Project

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

DOI:https://doi.org/10.17188/1727620· OSTI ID:1727620

Th3Ac is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Ac atoms to form ThAc4Th8 cuboctahedra that share corners with four equivalent AcTh12 cuboctahedra, corners with fourteen ThAc4Th8 cuboctahedra, edges with six equivalent AcTh12 cuboctahedra, edges with twelve ThAc4Th8 cuboctahedra, faces with four equivalent AcTh12 cuboctahedra, and faces with sixteen ThAc4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.54–3.78 Å. There are two shorter (3.66 Å) and two longer (3.72 Å) Th–Ac bond lengths. In the second Th site, Th is bonded to eight equivalent Th and four equivalent Ac atoms to form ThAc4Th8 cuboctahedra that share corners with four equivalent AcTh12 cuboctahedra, corners with fourteen ThAc4Th8 cuboctahedra, edges with six equivalent AcTh12 cuboctahedra, edges with twelve equivalent ThAc4Th8 cuboctahedra, faces with four equivalent AcTh12 cuboctahedra, and faces with sixteen ThAc4Th8 cuboctahedra. There are two shorter (3.66 Å) and two longer (3.72 Å) Th–Ac bond lengths. In the third Th site, Th is bonded to eight equivalent Th and four equivalent Ac atoms to form ThAc4Th8 cuboctahedra that share corners with four equivalent AcTh12 cuboctahedra, corners with fourteen ThAc4Th8 cuboctahedra, edges with six equivalent AcTh12 cuboctahedra, edges with twelve equivalent ThAc4Th8 cuboctahedra, faces with four equivalent AcTh12 cuboctahedra, and faces with sixteen ThAc4Th8 cuboctahedra. There are two shorter (3.66 Å) and two longer (3.72 Å) Th–Ac bond lengths. Ac is bonded to twelve Th atoms to form AcTh12 cuboctahedra that share corners with six equivalent AcTh12 cuboctahedra, corners with twelve ThAc4Th8 cuboctahedra, edges with eighteen ThAc4Th8 cuboctahedra, faces with eight equivalent AcTh12 cuboctahedra, and faces with twelve ThAc4Th8 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: 1727620
• Report Number(s): mp-1183258
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ac-Th
AcTh3
crystal structure