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Mo3Ir crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Ir atoms. Both Mo–Mo bond lengths are 2.50 Å. All Mo–Ir bond lengths are 2.80 Å. Ir is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing IrMo12 cuboctahedra.
IrMo is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mo is bonded to four equivalent Mo and eight equivalent Ir atoms to form MoMo4Ir8 cuboctahedra that share corners with eight equivalent IrMo8Ir4 cuboctahedra, corners with ten equivalent MoMo4Ir8 cuboctahedra, edges with six equivalent MoMo4Ir8 cuboctahedra, edges with twelve equivalent IrMo8Ir4 cuboctahedra, faces with eight equivalent IrMo8Ir4 cuboctahedra, and faces with twelve equivalent MoMo4Ir8 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. There are a spread of Mo–Ir bond distances ranging from 2.73–2.81 Å. Ir is bonded to eight equivalent Mo and four equivalent Ir atoms to form IrMo8Ir4 cuboctahedra that share corners with eight equivalent MoMo4Ir8 cuboctahedra, corners with ten equivalent IrMo8Ir4 cuboctahedra, edges with six equivalent IrMo8Ir4 cuboctahedra, edges with twelve equivalent MoMo4Ir8 cuboctahedra, faces with eight equivalent MoMo4Ir8 cuboctahedra, and faces with twelve equivalent IrMo8Ir4 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.80 Å) Ir–Ir bond lengths.
Ir3Mo is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to twelve equivalent Ir atoms to form MoIr12 cuboctahedra that share corners with six equivalent MoIr12 cuboctahedra, corners with twelve equivalent IrMo4Ir8 cuboctahedra, edges with eighteen equivalent IrMo4Ir8 cuboctahedra, faces with eight equivalent MoIr12 cuboctahedra, and faces with twelve equivalent IrMo4Ir8 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.77 Å) Mo–Ir bond lengths. Ir is bonded to four equivalent Mo and eight equivalent Ir atoms to form IrMo4Ir8 cuboctahedra that share corners with four equivalent MoIr12 cuboctahedra, corners with fourteen equivalent IrMo4Ir8 cuboctahedra, edges with six equivalent MoIr12 cuboctahedra, edges with twelve equivalent IrMo4Ir8 cuboctahedra, faces with four equivalent MoIr12 cuboctahedra, and faces with sixteen equivalent IrMo4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.73–2.78 Å.
MoIr4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ir atoms to form MoMo6Ir6 cuboctahedra that share corners with six equivalent MoMo6Ir6 cuboctahedra, corners with six IrIr12 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with eighteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with twelve equivalent IrMo3Ir9 cuboctahedra. All Mo–Mo bond lengths are 2.75 Å. All Mo–Ir bond lengths are 2.75 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Mo and nine Ir atoms to form IrMo3Ir9 cuboctahedra that share corners with twelve IrMo3Ir9 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with eighteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with twelve IrMo3Ir9 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with eighteen IrMo3Ir9 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.75 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with eighteen IrMo3Ir9 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrIr12 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrIr12 cuboctahedra, and faces with eighteen IrIr12 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.79 Å. In the fifth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with fourteen IrIr12 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with nineteen IrMo3Ir9 cuboctahedra, and faces with twenty-one IrMo3Ir9 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.79 Å. In the sixth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nineteen IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with thirty-four IrIr12 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.75–5.50 Å. In the seventh Ir site, Ir is bonded to three equivalent Mo and nine Ir atoms to form IrMo3Ir9 cuboctahedra that share corners with seventeen IrMo3Ir9 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with sixteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with fifteen IrIr16 cuboctahedra. All Ir–Mo bond lengths are 2.75 Å. All Ir–Ir bond lengths are 2.75 Å.
IrMo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ir atoms to form MoMo6Ir6 cuboctahedra that share corners with eighteen equivalent MoMo6Ir6 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with twelve equivalent IrMo6Ir6 cuboctahedra, faces with eight equivalent MoMo6Ir6 cuboctahedra, and faces with twelve equivalent IrMo6Ir6 cuboctahedra. All Mo–Mo bond lengths are 2.79 Å. All Mo–Ir bond lengths are 2.76 Å. Ir is bonded to six equivalent Mo and six equivalent Ir atoms to form IrMo6Ir6 cuboctahedra that share corners with eighteen equivalent IrMo6Ir6 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with twelve equivalent MoMo6Ir6 cuboctahedra, faces with eight equivalent IrMo6Ir6 cuboctahedra, and faces with twelve equivalent MoMo6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.79 Å.