Ni3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to eight Ni(1,1) and four equivalent Ga(1) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ga(1)Ni12 cuboctahedra; corners with fourteen Ni(1,1)Ga4Ni8 cuboctahedra; edges with six equivalent Ga(1)Ni12 cuboctahedra; edges with twelve Ni(1,1)Ga4Ni8 cuboctahedra; faces with four equivalent Ga(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Ga4Ni8 cuboctahedra. In the second Ni site, Ni(1) is bonded to eight equivalent Ni(1) and four equivalent Ga(1) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ga(1)Ni12 cuboctahedra; corners with fourteen Ni(1,1)Ga4Ni8 cuboctahedra; edges with six equivalent Ga(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Ga4Ni8 cuboctahedra; faces with four equivalent Ga(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Ga4Ni8 cuboctahedra. Ga(1) is bonded to twelve Ni(1,1) atoms to form GaNi12 cuboctahedra that share corners with six equivalent Ga(1)Ni12 cuboctahedra; corners with twelve Ni(1,1)Ga4Ni8 cuboctahedra; edges with eighteen Ni(1,1)Ga4Ni8 cuboctahedra; faces with eight equivalent Ga(1)Ni12 cuboctahedra; and faces with twelve Ni(1,1)Ga4Ni8 cuboctahedra.
Ni3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to eight Ni(1,1) and four equivalent Ga(1) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ga(1)Ni12 cuboctahedra; corners with fourteen Ni(1,1)Ga4Ni8 cuboctahedra; edges with six equivalent Ga(1)Ni12 cuboctahedra; edges with twelve Ni(1,1)Ga4Ni8 cuboctahedra; faces with four equivalent Ga(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Ga4Ni8 cuboctahedra. There are a spread of Ni(1)-Ni(1,1) bond distances ranging from 2.47-2.55 Å. All Ni(1)-Ga(1) bond lengths are 2.51 Å. In the second Ni site, Ni(1) is bonded to eight equivalent Ni(1) and four equivalent Ga(1) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ga(1)Ni12 cuboctahedra; corners with fourteen Ni(1,1)Ga4Ni8 cuboctahedra; edges with six equivalent Ga(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Ga4Ni8 cuboctahedra; faces with four equivalent Ga(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Ga4Ni8 cuboctahedra. All Ni(1)-Ga(1) bond lengths are 2.51 Å. Ga(1) is bonded to twelve Ni(1,1) atoms to form GaNi12 cuboctahedra that share corners with six equivalent Ga(1)Ni12 cuboctahedra; corners with twelve Ni(1,1)Ga4Ni8 cuboctahedra; edges with eighteen Ni(1,1)Ga4Ni8 cuboctahedra; faces with eight equivalent Ga(1)Ni12 cuboctahedra; and faces with twelve Ni(1,1)Ga4Ni8 cuboctahedra.