Materials Data on Ni3Rh by Materials Project

Abstract

RhNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to twelve Ni atoms to form RhNi12 cuboctahedra that share corners with six equivalent RhNi12 cuboctahedra, corners with twelve NiNi8Rh4 cuboctahedra, edges with eighteen NiNi8Rh4 cuboctahedra, faces with eight equivalent RhNi12 cuboctahedra, and faces with twelve NiNi8Rh4 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.57 Å) Rh–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Rh and eight Ni atoms to form distorted NiNi8Rh4 cuboctahedra that share corners with four equivalent RhNi12 cuboctahedra, corners with fourteen equivalent NiNi8Rh4 cuboctahedra, edges with six equivalent RhNi12 cuboctahedra, edges with twelve NiNi8Rh4 cuboctahedra, faces with four equivalent RhNi12 cuboctahedra, and faces with sixteen NiNi8Rh4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.62 Å. In the second Ni site, Ni is bonded to four equivalent Rh and eight equivalent Ni atoms to form distorted NiNi8Rh4 cuboctahedra that share corners with four equivalent RhNi12 cuboctahedra, corners with fourteen NiNi8Rh4 cuboctahedra, edges with six equivalent RhNi12 cuboctahedra, edges with twelve equivalent NiNi8Rh4 cuboctahedra, faces with four equivalent RhNi12 cuboctahedra, and faces with sixteen NiNi8Rh4 cuboctahedra.