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Materials Data on MoRh3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1727091· OSTI ID:1727091
MoRh3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with six equivalent MoMo6Rh6 cuboctahedra, corners with twelve equivalent RhRh12 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve equivalent RhMo3Rh9 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All Mo–Mo bond lengths are 2.77 Å. All Mo–Rh bond lengths are 2.69 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with six equivalent RhRh12 cuboctahedra, corners with twelve equivalent MoMo6Rh6 cuboctahedra, edges with eighteen RhRh12 cuboctahedra, faces with two equivalent MoMo6Rh6 cuboctahedra, and faces with eighteen RhRh12 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.77 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to three equivalent Mo and nine Rh atoms to form RhMo3Rh9 cuboctahedra that share corners with eighteen equivalent RhMo3Rh9 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhRh12 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All Rh–Rh bond lengths are 2.77 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:
1727091
Report Number(s):
mp-1221397
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Mo-Rh
MoRh3
crystal structure