Ir3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to eight Ir(1,1,1) and four equivalent Sn(1) atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent Sn(1)Ir12 cuboctahedra; corners with fourteen Ir(1,1,1)Sn4Ir8 cuboctahedra; edges with six equivalent Sn(1)Ir12 cuboctahedra; edges with twelve Ir(1,1,1)Sn4Ir8 cuboctahedra; faces with four equivalent Sn(1)Ir12 cuboctahedra; and faces with sixteen Ir(1,1,1)Sn4Ir8 cuboctahedra. In the second Ir site, Ir(1) is bonded to eight Ir(1,1) and four equivalent Sn(1) atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent Sn(1)Ir12 cuboctahedra; corners with fourteen Ir(1,1,1)Sn4Ir8 cuboctahedra; edges with six equivalent Sn(1)Ir12 cuboctahedra; edges with twelve Ir(1,1)Sn4Ir8 cuboctahedra; faces with four equivalent Sn(1)Ir12 cuboctahedra; and faces with sixteen Ir(1,1,1)Sn4Ir8 cuboctahedra. In the third Ir site, Ir(1) is bonded to eight Ir(1,1,1) and four equivalent Sn(1) atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent Sn(1)Ir12 cuboctahedra; corners with fourteen Ir(1,1,1)Sn4Ir8 cuboctahedra; edges with six equivalent Sn(1)Ir12 cuboctahedra; edges with twelve Ir(1,1,1)Sn4Ir8 cuboctahedra; faces with four equivalent Sn(1)Ir12 cuboctahedra; and faces with sixteen Ir(1,1,1)Sn4Ir8 cuboctahedra. Sn(1) is bonded to twelve Ir(1,1,1) atoms to form SnIr12 cuboctahedra that share corners with six equivalent Sn(1)Ir12 cuboctahedra; corners with twelve Ir(1,1)Sn4Ir8 cuboctahedra; edges with eighteen Ir(1,1,1)Sn4Ir8 cuboctahedra; faces with eight equivalent Sn(1)Ir12 cuboctahedra; and faces with twelve Ir(1,1,1)Sn4Ir8 cuboctahedra.
Ir3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to eight Ir(1,1,1) and four equivalent Sn(1) atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent Sn(1)Ir12 cuboctahedra; corners with fourteen Ir(1,1,1)Sn4Ir8 cuboctahedra; edges with six equivalent Sn(1)Ir12 cuboctahedra; edges with twelve Ir(1,1,1)Sn4Ir8 cuboctahedra; faces with four equivalent Sn(1)Ir12 cuboctahedra; and faces with sixteen Ir(1,1,1)Sn4Ir8 cuboctahedra. There are six shorter (2.78 Å) and two longer (2.91 Å) Ir(1)-Ir(1,1,1) bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir(1)-Sn(1) bond lengths. In the second Ir site, Ir(1) is bonded to eight Ir(1,1) and four equivalent Sn(1) atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent Sn(1)Ir12 cuboctahedra; corners with fourteen Ir(1,1,1)Sn4Ir8 cuboctahedra; edges with six equivalent Sn(1)Ir12 cuboctahedra; edges with twelve Ir(1,1)Sn4Ir8 cuboctahedra; faces with four equivalent Sn(1)Ir12 cuboctahedra; and faces with sixteen Ir(1,1,1)Sn4Ir8 cuboctahedra. There are three shorter (2.78 Å) and one longer (2.91 Å) Ir(1)-Ir(1) bond length. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir(1)-Sn(1) bond lengths. In the third Ir site, Ir(1) is bonded to eight Ir(1,1,1) and four equivalent Sn(1) atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent Sn(1)Ir12 cuboctahedra; corners with fourteen Ir(1,1,1)Sn4Ir8 cuboctahedra; edges with six equivalent Sn(1)Ir12 cuboctahedra; edges with twelve Ir(1,1,1)Sn4Ir8 cuboctahedra; faces with four equivalent Sn(1)Ir12 cuboctahedra; and faces with sixteen Ir(1,1,1)Sn4Ir8 cuboctahedra. Both Ir(1)-Ir(1) bond lengths are 2.78 Å. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir(1)-Sn(1) bond lengths. Sn(1) is bonded to twelve Ir(1,1,1) atoms to form SnIr12 cuboctahedra that share corners with six equivalent Sn(1)Ir12 cuboctahedra; corners with twelve Ir(1,1)Sn4Ir8 cuboctahedra; edges with eighteen Ir(1,1,1)Sn4Ir8 cuboctahedra; faces with eight equivalent Sn(1)Ir12 cuboctahedra; and faces with twelve Ir(1,1,1)Sn4Ir8 cuboctahedra.