SrZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1) and two equivalent Zr(1) atoms to form distorted corner-sharing SSr2Zr2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Zr(1) atoms.
SrZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. There is one shorter (2.97 Å) and one longer (2.98 Å) Sr(1)-S(1) bond length. There are a spread of Sr(1)-S(2) bond distances ranging from 3.01-3.40 Å. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. Both Zr(1)-S(1) bond lengths are 2.54 Å. There are two shorter (2.56 Å) and two longer (2.58 Å) Zr(1)-S(2) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1) and two equivalent Zr(1) atoms to form distorted corner-sharing SSr2Zr2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Zr(1) atoms.