ThNiAl crystallizes in the hexagonal P-62m space group. Th(1) is bonded in a 11-coordinate geometry to one Ni(2), four equivalent Ni(1), and six equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Th(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Al(1) atoms. Al(1) is bonded to six equivalent Th(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms to form a mixture of distorted edge, corner, and face-sharing AlTh6Al2Ni4 cuboctahedra.
ThNiAl crystallizes in the hexagonal P-62m space group. Th(1) is bonded in a 11-coordinate geometry to one Ni(2), four equivalent Ni(1), and six equivalent Al(1) atoms. The Th(1)-Ni(2) bond length is 2.97 Å. All Th(1)-Ni(1) bond lengths are 2.92 Å. There are two shorter (3.19 Å) and four longer (3.28 Å) Th(1)-Al(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Th(1) and six equivalent Al(1) atoms. All Ni(2)-Al(1) bond lengths are 2.59 Å. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Al(1) atoms. All Ni(1)-Al(1) bond lengths are 2.78 Å. Al(1) is bonded to six equivalent Th(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms to form a mixture of distorted edge, corner, and face-sharing AlTh6Al2Ni4 cuboctahedra. Both Al(1)-Al(1) bond lengths are 2.77 Å.