BaHfS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(1), and four equivalent S(3) atoms. Hf(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form edge-sharing HfS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Hf(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Hf(1) atom.
BaHfS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(1), and four equivalent S(3) atoms. The Ba(1)-S(2) bond length is 3.32 Å. There are two shorter (3.29 Å) and one longer (3.36 Å) Ba(1)-S(1) bond length. All Ba(1)-S(3) bond lengths are 3.20 Å. Hf(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form edge-sharing HfS6 octahedra. The Hf(1)-S(3) bond length is 2.44 Å. Both Hf(1)-S(1) bond lengths are 2.58 Å. There are two shorter (2.61 Å) and one longer (2.63 Å) Hf(1)-S(2) bond length. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Hf(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Hf(1) atom.