Materials Data on Ni4Ge by Materials Project

Abstract

Ni4Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ni and three equivalent Ge atoms to form distorted NiNi9Ge3 cuboctahedra that share corners with twelve NiNi9Ge3 cuboctahedra, edges with six equivalent GeNi6Ge6 cuboctahedra, edges with eighteen NiNi9Ge3 cuboctahedra, faces with six equivalent GeNi6Ge6 cuboctahedra, and faces with twelve NiNi9Ge3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.64 Å) Ni–Ni bond lengths. All Ni–Ge bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nine NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with eighteen NiNi9Ge3 cuboctahedra. There are three shorter (2.45 Å) and six longer (2.64 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nine NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with eighteen NiNi9Ge3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.64 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nine NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with eighteen NiNi9Ge3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.64 Å. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nine NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with eighteen NiNi9Ge3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.64 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with fourteen NiNi12 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with nineteen NiNi9Ge3 cuboctahedra, and faces with twenty-one NiNi9Ge3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.64 Å. In the seventh Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with three equivalent GeNi6Ge6 cuboctahedra, corners with nineteen NiNi9Ge3 cuboctahedra, edges with three equivalent GeNi6Ge6 cuboctahedra, edges with twenty-one NiNi9Ge3 cuboctahedra, and faces with thirty-four NiNi12 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–5.27 Å. In the eighth Ni site, Ni is bonded to nine Ni and three equivalent Ge atoms to form distorted NiNi9Ge3 cuboctahedra that share corners with seventeen NiNi9Ge3 cuboctahedra, edges with six equivalent GeNi6Ge6 cuboctahedra, edges with sixteen NiNi9Ge3 cuboctahedra, faces with six equivalent GeNi6Ge6 cuboctahedra, and faces with fifteen NiNi16 cuboctahedra. All Ni–Ni bond lengths are 2.64 Å. All Ni–Ge bond lengths are 2.45 Å. Ge is bonded to six equivalent Ni and six equivalent Ge atoms to form distorted GeNi6Ge6 cuboctahedra that share corners with six NiNi12 cuboctahedra, corners with six equivalent GeNi6Ge6 cuboctahedra, edges with six equivalent GeNi6Ge6 cuboctahedra, edges with eighteen NiNi9Ge3 cuboctahedra, faces with six equivalent GeNi6Ge6 cuboctahedra, and faces with twelve equivalent NiNi9Ge3 cuboctahedra. All Ge–Ge bond lengths are 2.64 Å.