Materials Data on Nb6Al11Ir by Materials Project

Abstract

Nb6IrAl11 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to four equivalent Nb, one Ir, and eleven Al atoms. There are a spread of Nb–Nb bond distances ranging from 3.05–3.21 Å. The Nb–Ir bond length is 3.09 Å. There are a spread of Nb–Al bond distances ranging from 2.93–3.05 Å. Ir is bonded to six equivalent Nb and six equivalent Al atoms to form distorted IrNb6Al6 cuboctahedra that share corners with twelve equivalent AlNb6Al6 cuboctahedra, edges with six equivalent AlNb6Al6 cuboctahedra, faces with two equivalent IrNb6Al6 cuboctahedra, and faces with twelve equivalent AlNb6Al6 cuboctahedra. All Ir–Al bond lengths are 2.54 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Nb and six Al atoms to form AlNb6Al6 cuboctahedra that share corners with two equivalent IrNb6Al6 cuboctahedra, corners with ten AlNb6Al6 cuboctahedra, edges with three equivalent AlNb6Al6 cuboctahedra, faces with two equivalent IrNb6Al6 cuboctahedra, and faces with thirteen AlNb6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.49–2.70 Å. In the second Al site, Al is bonded to six equivalent Nb and six equivalent Al atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent AlNb6Al6 cuboctahedra, edges with three equivalent IrNb6Al6 cuboctahedra, edges with three equivalent AlNb6Al6 cuboctahedra, and faces with fourteen AlNb6Al6 cuboctahedra. In the third Al site, Al is bonded in a distorted water-like geometry to six equivalent Nb, two equivalent Ir, and two equivalent Al atoms.