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PtMo3 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 Pt atoms. Both Mo–Mo bond lengths are 2.51 Å. All Mo–Pt bond lengths are 2.81 Å. Pt is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing PtMo12 cuboctahedra.
PtMo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo is bonded to eight equivalent Mo and four equivalent Pt atoms to form MoMo8Pt4 cuboctahedra that share corners with twelve equivalent MoMo8Pt4 cuboctahedra, edges with eight equivalent PtMo12 cuboctahedra, edges with sixteen equivalent MoMo8Pt4 cuboctahedra, faces with four equivalent PtMo12 cuboctahedra, and faces with fourteen equivalent MoMo8Pt4 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. All Mo–Pt bond lengths are 2.81 Å. Pt is bonded to twelve equivalent Mo atoms to form PtMo12 cuboctahedra that share corners with twelve equivalent PtMo12 cuboctahedra, edges with twenty-four equivalent MoMo8Pt4 cuboctahedra, faces with six equivalent PtMo12 cuboctahedra, and faces with twelve equivalent MoMo8Pt4 cuboctahedra.