Sr3CaMn2S2O5 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O5 square pyramids. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. Ca(1) is bonded to four equivalent S(1) atoms to form distorted corner-sharing CaS4 tetrahedra. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form MnO5 square pyramids that share corners with five equivalent Mn(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. S(1) is bonded in a 6-coordinate geometry to four equivalent Sr(2) and two equivalent Ca(1) atoms. There are three 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 in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Mn2 octahedra. The corner-sharing octahedra are not tilted.
Sr3CaMn2S2O5 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O5 square pyramids. All Sr(1)-O(1) bond lengths are 2.93 Å. All Sr(1)-O(2) bond lengths are 2.94 Å. All Sr(1)-O(3) bond lengths are 2.81 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. All Sr(2)-S(1) bond lengths are 3.21 Å. Both Sr(2)-O(1) bond lengths are 2.55 Å. Both Sr(2)-O(2) bond lengths are 2.55 Å. Ca(1) is bonded to four equivalent S(1) atoms to form distorted corner-sharing CaS4 tetrahedra. All Ca(1)-S(1) bond lengths are 2.73 Å. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form MnO5 square pyramids that share corners with five equivalent Mn(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. The Mn(1)-O(3) bond length is 1.96 Å. Both Mn(1)-O(1) bond lengths are 2.00 Å. Both Mn(1)-O(2) bond lengths are 2.00 Å. S(1) is bonded in a 6-coordinate geometry to four equivalent Sr(2) and two equivalent Ca(1) atoms. There are three 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 in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Mn2 octahedra. The corner-sharing octahedra are not tilted.