Materials Data on TaIr3 by Materials Project

Abstract

Ir3Ta is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve Ir atoms to form TaIr12 cuboctahedra that share corners with six equivalent TaIr12 cuboctahedra, corners with twelve IrTa4Ir8 cuboctahedra, edges with eighteen IrTa4Ir8 cuboctahedra, faces with eight equivalent TaIr12 cuboctahedra, and faces with twelve IrTa4Ir8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.79 Å) Ta–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ta and eight Ir atoms to form distorted IrTa4Ir8 cuboctahedra that share corners with four equivalent TaIr12 cuboctahedra, corners with fourteen IrTa4Ir8 cuboctahedra, edges with six equivalent TaIr12 cuboctahedra, edges with twelve IrTa4Ir8 cuboctahedra, faces with four equivalent TaIr12 cuboctahedra, and faces with sixteen IrTa4Ir8 cuboctahedra. There are six shorter (2.75 Å) and two longer (2.84 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Ta and eight equivalent Ir atoms to form distorted IrTa4Ir8 cuboctahedra that share corners with four equivalent TaIr12 cuboctahedra, corners with fourteen IrTa4Ir8 cuboctahedra, edges with six equivalent TaIr12 cuboctahedra, edges with twelve equivalent IrTa4Ir8 cuboctahedra, faces with four equivalent TaIr12 cuboctahedra, and faces with sixteen IrTa4Ir8 cuboctahedra.