Materials Data on ZrNbAl6 by Materials Project

Abstract

ZrNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with ten AlNb4Al8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (3.00 Å) Zr–Al bond lengths. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.91 Å) Nb–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the second Al site, Al is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 3.00 Å. In the third Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve equivalent AlZr2Nb2Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twelve AlNb4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.76 Å.