Materials Data on ZnNi9Ge2 by Materials Project

Abstract

Ni9ZnGe2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Zn, and two equivalent Ge atoms to form distorted NiZn2Ni8Ge2 cuboctahedra that share corners with twelve NiZn2Ni8Ge2 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with two equivalent ZnNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. Both Ni–Zn bond lengths are 2.51 Å. Both Ni–Ge bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiZn2Ni8Ge2 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.58 Å) Ni–Ni bond lengths. All Ni–Ge bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Zn, and two equivalent Ge atoms to form distorted NiZn2Ni8Ge2 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with two equivalent ZnNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. Both Ni–Zn bond lengths are 2.51 Å. Both Ni–Ge bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with four equivalent NiZn4Ni8 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with twelve NiZn4Ni8 cuboctahedra. All Ni–Zn bond lengths are 2.58 Å. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent ZnNi12 cuboctahedra, corners with four equivalent GeNi12 cuboctahedra, edges with twenty-four NiZn4Ni8 cuboctahedra, a faceface with one ZnNi12 cuboctahedra, faces with five equivalent GeNi12 cuboctahedra, and faces with twelve NiZn2Ni8Ge2 cuboctahedra. All Ni–Ge bond lengths are 2.58 Å. Zn is bonded to twelve Ni atoms to form ZnNi12 cuboctahedra that share corners with four equivalent ZnNi12 cuboctahedra, corners with eight equivalent NiNi8Ge4 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiZn2Ni8Ge2 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight NiZn4Ni8 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra.