Materials Data on Mo4Ir by Materials Project
Mo4Ir is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with twelve MoMo9Ir3 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with eighteen MoMo9Ir3 cuboctahedra, faces with six equivalent IrMo6Ir6 cuboctahedra, and faces with twelve MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.78 Å. In the second Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.90 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. In the fourth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.78–2.92 Å. In the fifth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. Ir is bonded to six equivalent Mo and six equivalent Ir atoms to form IrMo6Ir6 cuboctahedra that share corners with six equivalent MoMo12 cuboctahedra, corners with six equivalent IrMo6Ir6 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with eighteen MoMo9Ir3 cuboctahedra, faces with six equivalent IrMo6Ir6 cuboctahedra, and faces with twelve equivalent MoMo9Ir3 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.