BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Hf(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1) and two equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing SBa3Hf2 square pyramids.
BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. There is one shorter (3.20 Å) and one longer (3.27 Å) Ba(1)-S(1) bond length. There are two shorter (3.20 Å) and four longer (3.42 Å) Ba(1)-S(2) bond lengths. Hf(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. Both Hf(1)-S(1) bond lengths are 2.52 Å. There are two shorter (2.52 Å) and two longer (2.53 Å) Hf(1)-S(2) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1) and two equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing SBa3Hf2 square pyramids.