Materials Data on SiNi6Ge by Materials Project

Abstract

Ni6GeSi 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 Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent SiNi12 cuboctahedra, edges with sixteen equivalent NiSi2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ge 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 NiNi8Ge4 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiSi2Ni8Ge2 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Si bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ge, and two equivalent Si atoms to form NiSi2Ni8Ge2 cuboctahedra that share corners with twelve equivalent NiSi2Ni8Ge2 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with four equivalent SiNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Ge bond lengths are 2.53 Å. Both Ni–Si bond lengths are 2.46 Å. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent SiNi12 cuboctahedra, edges with twenty-four NiSi4Ni8 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. Si is bonded to twelve Ni atoms to form SiNi12 cuboctahedra that share corners with four equivalent SiNi12 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with twelve NiSi4Ni8 cuboctahedra.