Materials Data on InNi3 by Materials Project
Ni3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent In atoms to form distorted NiIn4Ni8 cuboctahedra that share corners with four equivalent InNi12 cuboctahedra, corners with fourteen NiIn4Ni8 cuboctahedra, edges with six equivalent InNi12 cuboctahedra, edges with twelve equivalent NiIn4Ni8 cuboctahedra, faces with four equivalent InNi12 cuboctahedra, and faces with sixteen NiIn4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.84 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form distorted NiIn4Ni8 cuboctahedra that share corners with four equivalent InNi12 cuboctahedra, corners with fourteen NiIn4Ni8 cuboctahedra, edges with six equivalent InNi12 cuboctahedra, edges with twelve NiIn4Ni8 cuboctahedra, faces with four equivalent InNi12 cuboctahedra, and faces with sixteen NiIn4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.84 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Ni–In bond lengths. In is bonded to twelve Ni atoms to form InNi12 cuboctahedra that share corners with six equivalent InNi12 cuboctahedra, corners with twelve NiIn4Ni8 cuboctahedra, edges with eighteen NiIn4Ni8 cuboctahedra, faces with eight equivalent InNi12 cuboctahedra, and faces with twelve NiIn4Ni8 cuboctahedra.