Materials Data on Ni3Au by Materials Project

Abstract

Ni3Au is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with four equivalent AuNi12 cuboctahedra, corners with fourteen equivalent NiNi8Au4 cuboctahedra, edges with six equivalent AuNi12 cuboctahedra, edges with twelve NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with sixteen NiNi8Au4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.74 Å. There are two shorter (2.62 Å) and two longer (2.65 Å) Ni–Au bond lengths. In the second Ni site, Ni is bonded to eight Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with four equivalent AuNi12 cuboctahedra, corners with fourteen NiNi8Au4 cuboctahedra, edges with six equivalent AuNi12 cuboctahedra, edges with twelve NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with sixteen NiNi8Au4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.74 Å. There are two shorter (2.62 Å) and two longer (2.65 Å) Ni–Au bond lengths. In the third Ni site, Ni is bonded to eight Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with four equivalent AuNi12 cuboctahedra, corners with fourteen NiNi8Au4 cuboctahedra, edges with six equivalent AuNi12 cuboctahedra, edges with twelve NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with sixteen NiNi8Au4 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.65 Å) Ni–Au bond lengths. Au is bonded to twelve Ni atoms to form AuNi12 cuboctahedra that share corners with six equivalent AuNi12 cuboctahedra, corners with twelve NiNi8Au4 cuboctahedra, edges with eighteen NiNi8Au4 cuboctahedra, faces with eight equivalent AuNi12 cuboctahedra, and faces with twelve NiNi8Au4 cuboctahedra.