Materials Data on CoGeMo by Materials Project

Abstract

MoCoGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to four Mo, seven Co, and five Ge atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–3.06 Å. There are a spread of Mo–Co bond distances ranging from 2.73–2.95 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 Co, and seven Ge atoms. The Mo–Mo bond length is 2.87 Å. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. There are one shorter (2.97 Å) and two longer (3.06 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the fourth Mo site, Mo is bonded in a 7-coordinate geometry to four Mo, seven Co, and five Ge atoms. Both Mo–Mo bond lengths are 3.06 Å. There are a spread of Mo–Co bond distances ranging from 2.73–2.95 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 Co, and seven Ge atoms. The Mo–Mo bond length is 2.87 Å. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. In the sixth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo, five Co, and seven Ge atoms. There are a spread of Mo–Co bond distances ranging from 2.69–2.92 Å. There are a spread of Mo–Ge bond distances ranging from 2.78–2.89 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Mo, two equivalent Co, and four Ge atoms to form distorted CoCo2Ge4Mo6 cuboctahedra that share corners with four equivalent CoCo4Ge2Mo6 cuboctahedra, corners with eight GeCo6Mo6 cuboctahedra, edges with six equivalent CoCo2Ge4Mo6 cuboctahedra, faces with eight CoCo2Ge4Mo6 cuboctahedra, and faces with twelve GeCo6Mo6 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. There are a spread of Co–Ge bond distances ranging from 2.32–2.38 Å. In the second Co site, Co is bonded to six Mo, four Co, and two equivalent Ge atoms to form distorted CoCo4Ge2Mo6 cuboctahedra that share corners with eight CoCo2Ge4Mo6 cuboctahedra, corners with ten GeCo2Ge4Mo6 cuboctahedra, edges with two equivalent CoCo4Ge2Mo6 cuboctahedra, edges with four equivalent GeCo2Ge4Mo6 cuboctahedra, faces with eight GeCo6Mo6 cuboctahedra, and faces with ten CoCo2Ge4Mo6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.58 Å) Co–Co bond lengths. There are one shorter (2.40 Å) and one longer (2.53 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to six Mo and six Co atoms to form distorted GeCo6Mo6 cuboctahedra that share corners with four equivalent CoCo2Ge4Mo6 cuboctahedra, corners with fourteen GeCo6Mo6 cuboctahedra, edges with six GeCo6Mo6 cuboctahedra, faces with four equivalent GeCo2Ge4Mo6 cuboctahedra, and faces with fourteen CoCo2Ge4Mo6 cuboctahedra. In the second Ge site, Ge is bonded to six Mo, two equivalent Co, and four Ge atoms to form distorted GeCo2Ge4Mo6 cuboctahedra that share corners with eight GeCo6Mo6 cuboctahedra, corners with ten CoCo2Ge4Mo6 cuboctahedra, edges with two equivalent GeCo2Ge4Mo6 cuboctahedra, edges with four equivalent CoCo4Ge2Mo6 cuboctahedra, faces with eight CoCo2Ge4Mo6 cuboctahedra, and faces with ten GeCo6Mo6 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.42–2.54 Å. In the third Ge site, Ge is bonded to six Mo, two equivalent Co, and four equivalent Ge atoms to form distorted GeCo2Ge4Mo6 cuboctahedra that share corners with six GeCo6Mo6 cuboctahedra, corners with twelve CoCo2Ge4Mo6 cuboctahedra, edges with six GeCo6Mo6 cuboctahedra, faces with eight equivalent GeCo2Ge4Mo6 cuboctahedra, and faces with ten CoCo2Ge4Mo6 cuboctahedra.