Materials Data on GaSiNi6 by Materials Project
Ni6GaSi is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent SiNi12 cuboctahedra, edges with sixteen equivalent NiGa2Si2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Si atoms to form NiSi4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Si2Ni8 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. All Ni–Si bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Si atoms to form NiGa2Si2Ni8 cuboctahedra that share corners with twelve equivalent NiGa2Si2Ni8 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SiNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Ga bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.45 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent SiNi12 cuboctahedra, edges with twenty-four NiSi4Ni8 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Si is bonded to twelve Ni atoms to form SiNi12 cuboctahedra that share corners with four equivalent SiNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with twelve NiSi4Ni8 cuboctahedra.