Materials Data on CuRu3 by Materials Project
Ru3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to eight Ru and four equivalent Cu atoms to form RuCu4Ru8 cuboctahedra that share corners with twelve equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.70 Å) Ru–Ru bond lengths. All Ru–Cu bond lengths are 2.70 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cu atoms to form distorted RuCu4Ru8 cuboctahedra that share corners with four equivalent RuCu4Ru8 cuboctahedra, corners with eight equivalent CuRu12 cuboctahedra, edges with twenty-four RuCu4Ru8 cuboctahedra, faces with six equivalent CuRu12 cuboctahedra, and faces with twelve RuCu4Ru8 cuboctahedra. All Ru–Cu bond lengths are 2.63 Å. Cu is bonded to twelve Ru atoms to form CuRu12 cuboctahedra that share corners with four equivalent CuRu12 cuboctahedra, corners with eight equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen equivalent RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 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:
- 1759285
- Report Number(s):
- mp-1184121
- Country of Publication:
- United States
- Language:
- English
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