Hf10Mo3Si crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Si(1) atom. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one Si(1) atom. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to six equivalent Mo(1) atoms. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), and six equivalent Hf(1) atoms. Si(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms.
Hf10Mo3Si crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Si(1) atom. There is one shorter (2.88 Å) and two longer (3.18 Å) Hf(1)-Mo(1) bond lengths. The Hf(1)-Si(1) bond length is 2.69 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and one Si(1) atom. Both Hf(2)-Mo(1) bond lengths are 2.86 Å. The Hf(2)-Si(1) bond length is 3.08 Å. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to six equivalent Mo(1) atoms. All Hf(3)-Mo(1) bond lengths are 2.80 Å. Mo(1) is bonded in a 10-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), and six equivalent Hf(1) atoms. Si(1) is bonded in a 9-coordinate geometry to three equivalent Hf(2) and six equivalent Hf(1) atoms.