Sr2ZnS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Zn(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Sr(1), four equivalent Sr(2), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SSr5Zn octahedra. The corner-sharing octahedral tilt angles range from 22-55°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), and two equivalent Zn(1) atoms. In the third S site, S(3) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SSr5Zn octahedra. The corner-sharing octahedral tilt angles range from 54-55°.
Sr2ZnS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one S(1), three equivalent S(2), and three equivalent S(3) atoms. The Sr(1)-S(1) bond length is 3.09 Å. There are two shorter (3.11 Å) and one longer (3.26 Å) Sr(1)-S(2) bond length. There are two shorter (2.95 Å) and one longer (3.17 Å) Sr(1)-S(3) bond length. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. The Sr(2)-S(2) bond length is 3.13 Å. Both Sr(2)-S(3) bond lengths are 3.15 Å. There are two shorter (3.03 Å) and two longer (3.04 Å) Sr(2)-S(1) bond lengths. Zn(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(1)-S(1) bond length is 2.36 Å. The Zn(1)-S(3) bond length is 2.34 Å. Both Zn(1)-S(2) bond lengths are 2.42 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Sr(1), four equivalent Sr(2), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SSr5Zn octahedra. The corner-sharing octahedral tilt angles range from 22-55°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(2), three equivalent Sr(1), and two equivalent Zn(1) atoms. In the third S site, S(3) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Zn(1) atom to form a mixture of distorted edge, corner, and face-sharing SSr5Zn octahedra. The corner-sharing octahedral tilt angles range from 54-55°.