BaHfS3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Ba(1) is bonded to four equivalent S(1), four equivalent S(2), and four equivalent S(3) atoms to form BaS12 cuboctahedra that share corners with twelve equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with eight equivalent Hf(1)S6 octahedra. Hf(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form HfS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra and faces with eight equivalent Ba(1)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the third S site, S(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms.
BaHfS3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Ba(1) is bonded to four equivalent S(1), four equivalent S(2), and four equivalent S(3) atoms to form BaS12 cuboctahedra that share corners with twelve equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with eight equivalent Hf(1)S6 octahedra. There are a spread of Ba(1)-S(1) bond distances ranging from 3.51-3.58 Å. There are a spread of Ba(1)-S(2) bond distances ranging from 3.48-3.61 Å. There are a spread of Ba(1)-S(3) bond distances ranging from 3.52-3.56 Å. Hf(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form HfS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra and faces with eight equivalent Ba(1)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There is one shorter (2.50 Å) and one longer (2.52 Å) Hf(1)-S(1) bond length. There is one shorter (2.50 Å) and one longer (2.51 Å) Hf(1)-S(2) bond length. There is one shorter (2.49 Å) and one longer (2.52 Å) Hf(1)-S(3) bond length. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the third S site, S(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms.