Materials Data on NbRu3 by Materials Project
Ru3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ru atoms to form NbNb6Ru6 cuboctahedra that share corners with six equivalent NbNb6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent NbNb6Ru6 cuboctahedra, edges with twelve equivalent RuNb3Ru9 cuboctahedra, faces with six equivalent NbNb6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Nb–Nb bond lengths are 2.78 Å. All Nb–Ru bond lengths are 2.88 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent NbNb6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent NbNb6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent Nb and nine Ru atoms to form distorted RuNb3Ru9 cuboctahedra that share corners with eighteen equivalent RuNb3Ru9 cuboctahedra, edges with six equivalent NbNb6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent NbNb6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 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:
- 1750704
- Report Number(s):
- mp-1220372
- Country of Publication:
- United States
- Language:
- English
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