Materials Data on Hg3Ir by Materials Project
IrHg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Hg atoms to form IrHg12 cuboctahedra that share corners with four equivalent IrHg12 cuboctahedra, corners with eight equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen equivalent HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.10 Å) Ir–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Ir and eight Hg atoms to form HgHg8Ir4 cuboctahedra that share corners with twelve equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.10 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to four equivalent Ir and eight equivalent Hg atoms to form distorted HgHg8Ir4 cuboctahedra that share corners with four equivalent HgHg8Ir4 cuboctahedra, corners with eight equivalent IrHg12 cuboctahedra, edges with twenty-four HgHg8Ir4 cuboctahedra, faces with six equivalent IrHg12 cuboctahedra, and faces with twelve HgHg8Ir4 cuboctahedra.