DOI: 10.17188/1749266
title: Materials Data on NiGeMo by Materials Project

description: MoNiGe is alpha-derived structured and 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 5-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are a spread of Mo–Mo bond distances ranging from 2.80–3.11 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.79–3.00 Å. In the second Mo site, Mo is bonded in a 9-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are one shorter (2.83 Å) and two longer (3.11 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.99 Å. There are a spread of Mo–Ge bond distances ranging from 2.70–2.93 Å. In the third Mo site, Mo is bonded in a 9-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are one shorter (2.80 Å) and two longer (3.11 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.99 Å. There are a spread of Mo–Ge bond distances ranging from 2.70–2.93 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to four Mo, five Ni, and seven Ge atoms. Both Mo–Mo bond lengths are 3.11 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.79–3.00 Å. In the fifth Mo site, Mo is bonded in a 5-coordinate geometry to four Mo, five Ni, and seven Ge atoms. There are one shorter (2.80 Å) and one longer (3.01 Å) Mo–Mo bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.75–2.95 Å. There are a spread of Mo–Ge bond distances ranging from 2.79–3.00 Å. In the sixth Mo site, Mo is bonded in a 9-coordinate geometry to four Mo, seven Ni, and five Ge atoms. The Mo–Mo bond length is 2.83 Å. There are a spread of Mo–Ni bond distances ranging from 2.75–2.99 Å. There are a spread of Mo–Ge bond distances ranging from 2.70–2.93 Å. In the seventh Mo site, Mo is bonded in a 9-coordinate geometry to four Mo, seven Ni, and five Ge atoms. There are a spread of Mo–Ni bond distances ranging from 2.75–2.99 Å. There are a spread of Mo–Ge bond distances ranging from 2.70–2.93 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mo and six Ge atoms to form distorted NiGe6Mo6 cuboctahedra that share corners with six NiGe6Mo6 cuboctahedra, edges with six NiGe6Mo6 cuboctahedra, and faces with eight equivalent GeNi2Ge4Mo6 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Mo, four Ni, and two equivalent Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.31–2.73 Å. Both Ni–Ge bond lengths are 2.31 Å. In the third Ni site, Ni is bonded to six Mo, four equivalent Ni, and two equivalent Ge atoms to form distorted NiNi4Ge2Mo6 cuboctahedra that share corners with six NiGe6Mo6 cuboctahedra, corners with eight equivalent GeNi2Ge4Mo6 cuboctahedra, edges with six NiGe6Mo6 cuboctahedra, and faces with four equivalent GeNi2Ge4Mo6 cuboctahedra. Both Ni–Ge bond lengths are 2.32 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to six Mo, four Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. 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 four equivalent NiNi4Ge2Mo6 cuboctahedra, corners with four equivalent GeNi2Ge4Mo6 cuboctahedra, edges with two equivalent GeNi2Ge4Mo6 cuboctahedra, faces with four equivalent GeNi2Ge4Mo6 cuboctahedra, and faces with six NiGe6Mo6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.61 Å) Ge–Ge bond lengths.