Materials Data on Ni3Ag by Materials Project

Abstract

Ni3Ag1 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ag atoms to form NiNi8Ag4 cuboctahedra that share corners with twelve equivalent NiNi8Ag4 cuboctahedra, edges with eight equivalent AgNi12 cuboctahedra, edges with sixteen NiNi8Ag4 cuboctahedra, faces with four equivalent AgNi12 cuboctahedra, and faces with fourteen NiNi8Ag4 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.61 Å) Ni–Ni bond lengths. All Ni–Ag bond lengths are 2.61 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ag atoms to form NiNi8Ag4 cuboctahedra that share corners with four equivalent NiNi8Ag4 cuboctahedra, corners with eight equivalent AgNi12 cuboctahedra, edges with twenty-four NiNi8Ag4 cuboctahedra, faces with six equivalent AgNi12 cuboctahedra, and faces with twelve NiNi8Ag4 cuboctahedra. All Ni–Ag bond lengths are 2.60 Å. Ag is bonded to twelve Ni atoms to form AgNi12 cuboctahedra that share corners with four equivalent AgNi12 cuboctahedra, corners with eight equivalent NiNi8Ag4 cuboctahedra, edges with eight equivalent AgNi12 cuboctahedra, edges with sixteen equivalent NiNi8Ag4 cuboctahedra, faces with four equivalent AgNi12 cuboctahedra, and faces with fourteen NiNi8Ag4 cuboctahedra.