Materials Data on Cd3Ir by Materials Project

Abstract

IrCd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Cd atoms to form IrCd12 cuboctahedra that share corners with four equivalent IrCd12 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with eight equivalent CdCd8Ir4 cuboctahedra. There are four shorter (2.91 Å) and eight longer (3.02 Å) Ir–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Ir and eight Cd atoms to form distorted CdCd8Ir4 cuboctahedra that share corners with twelve equivalent CdCd8Ir4 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with eight equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with ten equivalent CdCd8Ir4 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.02 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to four equivalent Ir and eight equivalent Cd atoms.