SrZrS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(1), and four equivalent S(2) atoms. Zr(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form edge-sharing ZrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to four equivalent Sr(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SSr4Zr square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Zr(1) atoms.
SrZrS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(1), and four equivalent S(2) atoms. The Sr(1)-S(3) bond length is 3.09 Å. There are two shorter (3.12 Å) and one longer (3.35 Å) Sr(1)-S(1) bond length. There are two shorter (3.07 Å) and two longer (3.11 Å) Sr(1)-S(2) bond lengths. Zr(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form edge-sharing ZrS6 octahedra. The Zr(1)-S(2) bond length is 2.45 Å. Both Zr(1)-S(1) bond lengths are 2.58 Å. There are two shorter (2.60 Å) and one longer (2.65 Å) Zr(1)-S(3) 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 Sr(1) and two equivalent Zr(1) atoms. In the second S site, S(2) is bonded to four equivalent Sr(1) and one Zr(1) atom to form a mixture of distorted corner and edge-sharing SSr4Zr square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Zr(1) atoms.