Sr2CuMnO3S crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Mn(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing MnO5 square pyramids. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 10°.
Sr2CuMnO3S crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent O(1) atoms. All Sr(1)-S(1) bond lengths are 3.21 Å. All Sr(1)-O(1) bond lengths are 2.51 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Sr(2)-O(1) bond lengths are 2.89 Å. There is one shorter (2.43 Å) and four longer (2.78 Å) Sr(2)-O(2) bond lengths. Mn(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing MnO5 square pyramids. The Mn(1)-O(2) bond length is 2.03 Å. All Mn(1)-O(1) bond lengths are 1.98 Å. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.40 Å. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 10°.