Materials Data on Re3Os by Materials Project
Re3Os is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Os atoms to form distorted ReRe8Os4 cuboctahedra that share corners with four equivalent OsRe12 cuboctahedra, corners with fourteen equivalent ReRe8Os4 cuboctahedra, edges with six equivalent OsRe12 cuboctahedra, edges with twelve ReRe8Os4 cuboctahedra, faces with four equivalent OsRe12 cuboctahedra, and faces with sixteen ReRe8Os4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.73–2.80 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Re–Os bond lengths. In the second Re site, Re is bonded to eight equivalent Re and four equivalent Os atoms to form distorted ReRe8Os4 cuboctahedra that share corners with four equivalent OsRe12 cuboctahedra, corners with fourteen ReRe8Os4 cuboctahedra, edges with six equivalent OsRe12 cuboctahedra, edges with twelve equivalent ReRe8Os4 cuboctahedra, faces with four equivalent OsRe12 cuboctahedra, and faces with sixteen ReRe8Os4 cuboctahedra. There are two shorter (2.75 Å) and two longer (2.78 Å) Re–Os bond lengths. Os is bonded to twelve Re atoms to form OsRe12 cuboctahedra that share corners with six equivalent OsRe12 cuboctahedra, corners with twelve ReRe8Os4 cuboctahedra, edges with eighteen ReRe8Os4 cuboctahedra, faces with eight equivalent OsRe12 cuboctahedra, and faces with twelve ReRe8Os4 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:
- 1311932
- Report Number(s):
- mp-867264
- Country of Publication:
- United States
- Language:
- English
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