Materials Data on SmTh by Materials Project

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

DOI:https://doi.org/10.17188/1742907· OSTI ID:1742907

ThSm crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Sm atoms to form ThSm6Th6 cuboctahedra that share corners with twelve ThSm6Th6 cuboctahedra, edges with twelve ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent ThSm6Th6 cuboctahedra, and faces with twelve SmSm6Th6 cuboctahedra. All Th–Th bond lengths are 3.57 Å. All Th–Sm bond lengths are 3.61 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sm atoms to form ThSm6Th10 cuboctahedra that share corners with ten SmSm6Th6 cuboctahedra, corners with twelve ThSm6Th6 cuboctahedra, edges with eight SmSm6Th6 cuboctahedra, edges with sixteen ThSm6Th6 cuboctahedra, faces with sixteen equivalent ThSm6Th10 cuboctahedra, and faces with eighteen SmSm6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.57–7.15 Å. All Th–Sm bond lengths are 3.61 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with twelve SmSm6Th6 cuboctahedra, edges with twelve equivalent ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with twelve equivalent ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å. In the second Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Th bond lengths are 3.61 Å. All Sm–Sm bond lengths are 3.57 Å. In the third Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å.

• 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: 1742907
• Report Number(s): mp-1218996
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sm-Th
SmTh
crystal structure