Materials Data on NiAg3 by Materials Project

Abstract

Ni1Ag3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni is bonded to twelve Ag atoms to form NiAg12 cuboctahedra that share corners with four equivalent NiAg12 cuboctahedra, corners with eight equivalent AgNi4Ag8 cuboctahedra, edges with eight equivalent NiAg12 cuboctahedra, edges with sixteen equivalent AgNi4Ag8 cuboctahedra, faces with four equivalent NiAg12 cuboctahedra, and faces with fourteen AgNi4Ag8 cuboctahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Ni–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ni and eight Ag atoms to form AgNi4Ag8 cuboctahedra that share corners with twelve equivalent AgNi4Ag8 cuboctahedra, edges with eight equivalent NiAg12 cuboctahedra, edges with sixteen AgNi4Ag8 cuboctahedra, faces with four equivalent NiAg12 cuboctahedra, and faces with fourteen AgNi4Ag8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.84 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Ni and eight equivalent Ag atoms to form AgNi4Ag8 cuboctahedra that share corners with four equivalent AgNi4Ag8 cuboctahedra, corners with eight equivalent NiAg12 cuboctahedra, edges with twenty-four AgNi4Ag8 cuboctahedra, faces with six equivalent NiAg12 cuboctahedra, and faces with twelve AgNi4Ag8 cuboctahedra.