Materials Data on DyThRe4 by Materials Project
ThDyRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Dy, and twelve Re atoms. All Th–Th bond lengths are 3.32 Å. The Th–Dy bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Dy is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Dy–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form ReDy6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReDy6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Dy, and six Re atoms to form ReDy3Th3Re6 cuboctahedra that share corners with eighteen ReDy6Re6 cuboctahedra, edges with six equivalent ReDy3Th3Re6 cuboctahedra, and faces with eighteen ReDy6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.
- 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:
- 1690690
- Report Number(s):
- mp-1225636
- Country of Publication:
- United States
- Language:
- English
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