Materials Data on LaTh by Materials Project

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

DOI:https://doi.org/10.17188/1752005· OSTI ID:1752005

ThLa 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 La atoms to form ThLa6Th6 cuboctahedra that share corners with twelve ThLa6Th6 cuboctahedra, edges with twelve ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent ThLa6Th6 cuboctahedra, and faces with twelve LaLa6Th6 cuboctahedra. All Th–Th bond lengths are 3.61 Å. All Th–La bond lengths are 3.65 Å. In the second Th site, Th is bonded to ten equivalent Th and six La atoms to form ThLa6Th10 cuboctahedra that share corners with ten LaLa6Th6 cuboctahedra, corners with twelve ThLa6Th6 cuboctahedra, edges with eight LaLa6Th6 cuboctahedra, edges with sixteen ThLa6Th6 cuboctahedra, faces with sixteen equivalent ThLa6Th10 cuboctahedra, and faces with eighteen LaLa6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.61–7.23 Å. All Th–La bond lengths are 3.65 Å. There are three inequivalent La sites. In the first La site, La is bonded to six equivalent Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with twelve LaLa6Th6 cuboctahedra, edges with twelve equivalent ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with twelve equivalent ThLa6Th6 cuboctahedra. All La–La bond lengths are 3.61 Å. In the second La site, La is bonded to six Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with five equivalent ThLa6Th10 cuboctahedra, corners with twelve LaLa6Th6 cuboctahedra, edges with ten ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with fifteen ThLa6Th6 cuboctahedra. All La–Th bond lengths are 3.65 Å. All La–La bond lengths are 3.61 Å. In the third La site, La is bonded to six Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with five equivalent ThLa6Th10 cuboctahedra, corners with twelve LaLa6Th6 cuboctahedra, edges with ten ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with fifteen ThLa6Th6 cuboctahedra. All La–La bond lengths are 3.61 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: 1752005
• Report Number(s): mp-1222693
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Th
LaTh
crystal structure