Materials Data on ThURe4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1676832· OSTI ID:1676832

UThRe4 is Hexagonal Laves-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to three equivalent U, one Th, and twelve Re atoms. All U–U bond lengths are 3.33 Å. The U–Th bond length is 3.30 Å. There are a spread of U–Re bond distances ranging from 3.12–3.20 Å. Th is bonded in a 12-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. There are one shorter (3.36 Å) and two longer (3.37 Å) Th–Th bond lengths. There are a spread of Th–Re bond distances ranging from 3.19–3.24 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.78 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. There are four shorter (2.70 Å) and two longer (2.71 Å) Re–Re bond lengths. In the third Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.66–2.80 Å. In the fourth Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 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: 1676832
• Report Number(s): mp-1217394
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Re-Th-U
ThURe4
crystal structure