Hf15Mo11As2 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), two equivalent Mo(4), and one As(1) atom. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), two equivalent Mo(4), and one As(2) atom. In the third Hf site, Hf(3) is bonded in a distorted T-shaped geometry to two equivalent Mo(2) and one As(1) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mo(2), and three equivalent Mo(3) atoms to form distorted face-sharing MoHf6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), four equivalent Hf(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the third Mo site, Mo(3) is bonded in a 12-coordinate geometry to two equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(1), two equivalent Mo(3), and two equivalent Mo(4) atoms. In the fourth Mo site, Mo(4) is bonded in a 13-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(3), two equivalent Mo(4), and one As(2) atom. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to three equivalent Hf(3) and six equivalent Hf(1) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to six equivalent Hf(2) and three equivalent Mo(4) atoms.
Hf15Mo11As2 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), two equivalent Mo(4), and one As(1) atom. The Hf(1)-Mo(1) bond length is 2.97 Å. The Hf(1)-Mo(3) bond length is 2.85 Å. Both Hf(1)-Mo(2) bond lengths are 3.19 Å. Both Hf(1)-Mo(4) bond lengths are 3.17 Å. The Hf(1)-As(1) bond length is 2.69 Å. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), two equivalent Mo(4), and one As(2) atom. The Hf(2)-Mo(1) bond length is 2.91 Å. The Hf(2)-Mo(2) bond length is 2.95 Å. Both Hf(2)-Mo(3) bond lengths are 3.09 Å. Both Hf(2)-Mo(4) bond lengths are 3.16 Å. The Hf(2)-As(2) bond length is 2.66 Å. In the third Hf site, Hf(3) is bonded in a distorted T-shaped geometry to two equivalent Mo(2) and one As(1) atom. Both Hf(3)-Mo(2) bond lengths are 2.84 Å. The Hf(3)-As(1) bond length is 2.92 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mo(2), and three equivalent Mo(3) atoms to form distorted face-sharing MoHf6Mo6 cuboctahedra. All Mo(1)-Mo(2) bond lengths are 2.78 Å. All Mo(1)-Mo(3) bond lengths are 2.73 Å. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), four equivalent Hf(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. Both Mo(2)-Mo(2) bond lengths are 2.75 Å. In the third Mo site, Mo(3) is bonded in a 12-coordinate geometry to two equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(1), two equivalent Mo(3), and two equivalent Mo(4) atoms. Both Mo(3)-Mo(3) bond lengths are 2.89 Å. Both Mo(3)-Mo(4) bond lengths are 2.77 Å. In the fourth Mo site, Mo(4) is bonded in a 13-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(3), two equivalent Mo(4), and one As(2) atom. Both Mo(4)-Mo(4) bond lengths are 3.29 Å. The Mo(4)-As(2) bond length is 2.95 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to three equivalent Hf(3) and six equivalent Hf(1) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to six equivalent Hf(2) and three equivalent Mo(4) atoms.