Materials Data on NiRh by Materials Project

Abstract

NiRh crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Ni atoms to form distorted RhNi6Rh6 cuboctahedra that share corners with twelve RhNi6Rh6 cuboctahedra, edges with twelve RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent RhNi6Rh6 cuboctahedra, and faces with twelve NiNi6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.65 Å. All Rh–Ni bond lengths are 2.59 Å. In the second Rh site, Rh is bonded to ten equivalent Rh and six Ni atoms to form distorted RhNi6Rh10 cuboctahedra that share corners with ten NiNi6Rh6 cuboctahedra, corners with twelve RhNi6Rh6 cuboctahedra, edges with eight NiNi6Rh6 cuboctahedra, edges with sixteen RhNi6Rh6 cuboctahedra, faces with sixteen equivalent RhNi6Rh10 cuboctahedra, and faces with eighteen NiNi6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.65–5.31 Å. All Rh–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with twelve NiNi6Rh6 cuboctahedra, edges with twelve equivalent RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with twelve equivalent RhNi6Rh6 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å. In the second Ni site, Ni is bonded to six Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with five equivalent RhNi6Rh10 cuboctahedra, corners with twelve NiNi6Rh6 cuboctahedra, edges with ten RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with fifteen RhNi6Rh6 cuboctahedra. All Ni–Rh bond lengths are 2.59 Å. All Ni–Ni bond lengths are 2.65 Å. In the third Ni site, Ni is bonded to six Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with five equivalent RhNi6Rh10 cuboctahedra, corners with twelve NiNi6Rh6 cuboctahedra, edges with ten RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with fifteen RhNi6Rh6 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å.