Materials Data on NbIr3 by Materials Project

Abstract

Ir3Nb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve Ir atoms to form NbIr12 cuboctahedra that share corners with six equivalent NbIr12 cuboctahedra, corners with twelve IrNb4Ir8 cuboctahedra, edges with eighteen IrNb4Ir8 cuboctahedra, faces with eight equivalent NbIr12 cuboctahedra, and faces with twelve IrNb4Ir8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.80 Å) Nb–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Nb and eight Ir atoms to form distorted IrNb4Ir8 cuboctahedra that share corners with four equivalent NbIr12 cuboctahedra, corners with fourteen IrNb4Ir8 cuboctahedra, edges with six equivalent NbIr12 cuboctahedra, edges with twelve IrNb4Ir8 cuboctahedra, faces with four equivalent NbIr12 cuboctahedra, and faces with sixteen IrNb4Ir8 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 Nb and eight equivalent Ir atoms to form distorted IrNb4Ir8 cuboctahedra that share corners with four equivalent NbIr12 cuboctahedra, corners with fourteen IrNb4Ir8 cuboctahedra, edges with six equivalent NbIr12 cuboctahedra, edges with twelve equivalent IrNb4Ir8 cuboctahedra, faces with four equivalent NbIr12 cuboctahedra, and faces with sixteen IrNb4Ir8 cuboctahedra.