Materials Data on NiGeMo by Materials Project

Abstract

MoNiGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are a spread of Mo–Mo bond distances ranging from 2.63–3.08 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (2.79 Å) and two longer (3.08 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (3.04 Å) and two longer (3.08 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. Both Mo–Mo bond lengths are 3.08 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. In the fifth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (2.79 Å) and one longer (3.04 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Ni, and seven Ge atoms. The Mo–Mo bond length is 3.04 Å. There are a spread of Mo–Ni bond distances ranging from 2.73–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.77–2.88 Å. In the seventh Mo site, Mo is bonded in a 11-coordinate geometry to four Mo, seven Ni, and five Ge atoms. The Mo–Mo bond length is 2.63 Å. There are a spread of Mo–Ni bond distances ranging from 2.78–2.97 Å. There are a spread of Mo–Ge bond distances ranging from 2.80–2.84 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mo, two equivalent Ni, and four Ge atoms to form distorted NiNi2Ge4Mo6 cuboctahedra that share corners with four equivalent NiNi4Ge2Mo6 cuboctahedra, corners with eight GeNi6Mo6 cuboctahedra, edges with six equivalent NiNi2Ge4Mo6 cuboctahedra, faces with eight NiNi2Ge4Mo6 cuboctahedra, and faces with twelve GeNi6Mo6 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to six Mo, four Ni, and two equivalent Ge atoms to form distorted NiNi4Ge2Mo6 cuboctahedra that share corners with eight NiNi2Ge4Mo6 cuboctahedra, corners with ten GeNi2Ge4Mo6 cuboctahedra, edges with two equivalent NiNi4Ge2Mo6 cuboctahedra, edges with four equivalent GeNi2Ge4Mo6 cuboctahedra, faces with eight GeNi6Mo6 cuboctahedra, and faces with ten NiNi2Ge4Mo6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are one shorter (2.42 Å) and one longer (2.55 Å) Ni–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Mo and six Ni atoms to form GeNi6Mo6 cuboctahedra that share corners with four equivalent NiNi2Ge4Mo6 cuboctahedra, corners with fourteen GeNi6Mo6 cuboctahedra, edges with six GeNi6Mo6 cuboctahedra, faces with four equivalent GeNi2Ge4Mo6 cuboctahedra, and faces with fourteen NiNi2Ge4Mo6 cuboctahedra. In the second Ge site, Ge is bonded to six Mo, two equivalent Ni, and four Ge atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with eight GeNi6Mo6 cuboctahedra, corners with ten NiNi2Ge4Mo6 cuboctahedra, edges with two equivalent GeNi2Ge4Mo6 cuboctahedra, edges with four equivalent NiNi4Ge2Mo6 cuboctahedra, faces with eight NiNi2Ge4Mo6 cuboctahedra, and faces with ten GeNi6Mo6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.43–2.57 Å. In the third Ge site, Ge is bonded to six Mo, two equivalent Ni, and four equivalent Ge atoms to form distorted GeNi2Ge4Mo6 cuboctahedra that share corners with six GeNi6Mo6 cuboctahedra, corners with twelve NiNi2Ge4Mo6 cuboctahedra, edges with six GeNi6Mo6 cuboctahedra, faces with eight equivalent GeNi2Ge4Mo6 cuboctahedra, and faces with ten NiNi2Ge4Mo6 cuboctahedra.