Materials Data on GaNi3 by Materials Project

Abstract

Ni3Ga 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 Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with fourteen equivalent NiGa4Ni8 cuboctahedra, edges with six equivalent GaNi12 cuboctahedra, edges with twelve NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with sixteen NiGa4Ni8 cuboctahedra. There are six shorter (2.51 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with fourteen NiGa4Ni8 cuboctahedra, edges with six equivalent GaNi12 cuboctahedra, edges with twelve equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with sixteen NiGa4Ni8 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ga bond lengths. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with six equivalent GaNi12 cuboctahedra, corners with twelve NiGa4Ni8 cuboctahedra, edges with eighteen NiGa4Ni8 cuboctahedra, faces with eight equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.