Materials Data on ZrAl6Mo by Materials Project
ZrMoAl6 is Uranium Silicide-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, edges with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlZr2Al8Mo2 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with eight equivalent AlZr2Al8Mo2 cuboctahedra. There are four shorter (2.74 Å) and eight longer (2.96 Å) Zr–Al bond lengths. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with four equivalent MoAl12 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Al8Mo2 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with eight equivalent AlZr2Al8Mo2 cuboctahedra. There are four shorter (2.74 Å) and eight longer (2.86 Å) Mo–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Mo and eight equivalent Al atoms. All Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 2.96 Å. In the third Al site, Al is bonded to two equivalent Zr, two equivalent Mo, and eight Al atoms to form distorted AlZr2Al8Mo2 cuboctahedra that share corners with twelve equivalent AlZr2Al8Mo2 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, edges with eight equivalent AlZr2Al8Mo2 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with ten equivalent AlZr2Al8Mo2 cuboctahedra. All Al–Al bond lengths are 2.74 Å.