Materials Data on ReIr3 by Materials Project

ReIr3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ir atoms to form ReRe6Ir6 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with twelve equivalent IrRe3Ir9 cuboctahedra. All Re–Re bond lengths are 2.74 Å. All Re–Ir bond lengths are 2.72 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with twelve equivalent IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with twelve IrRe3Ir9 cuboctahedra. There are six shorter (2.74 Å) and three longer (2.78 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 six equivalent ReRe6Ir6 cuboctahedra, corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, and faces with eighteen IrRe3Ir9 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the third Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with seventeen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with sixteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with fifteen IrRe3Ir9 cuboctahedra. All Ir–Re bond lengths are 2.72 Å. There are six shorter (2.74 Å) and three longer (2.78 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with sixteen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, and faces with thirty-four IrRe3Ir9 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.74–5.49 Å. In the fifth Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with seventeen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with sixteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with fifteen IrIr16 cuboctahedra. All Ir–Re bond lengths are 2.72 Å. All Ir–Ir bond lengths are 2.74 Å.