HfSiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Hf(1) is bonded in a 9-coordinate geometry to four equivalent Si(1) and five equivalent S(1) atoms. Si(1) is bonded to four equivalent Hf(1) and four equivalent Si(1) atoms to form a mixture of distorted corner, face, and edge-sharing SiHf4Si4 hexagonal bipyramids. S(1) is bonded in a 5-coordinate geometry to five equivalent Hf(1) atoms.
HfSiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Hf(1) is bonded in a 9-coordinate geometry to four equivalent Si(1) and five equivalent S(1) atoms. All Hf(1)-Si(1) bond lengths are 2.78 Å. There are four shorter (2.64 Å) and one longer (2.81 Å) Hf(1)-S(1) bond length. Si(1) is bonded to four equivalent Hf(1) and four equivalent Si(1) atoms to form a mixture of distorted corner, face, and edge-sharing SiHf4Si4 hexagonal bipyramids. All Si(1)-Si(1) bond lengths are 2.49 Å. S(1) is bonded in a 5-coordinate geometry to five equivalent Hf(1) atoms.