SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Ca(2), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms.
SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.75 Å. All Sr(1)-O(2) bond lengths are 2.75 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.70 Å. All Ca(1)-O(2) bond lengths are 2.65 Å. All Ca(1)-O(3) bond lengths are 2.71 Å. In the second Ca site, Ca(2) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. All Ca(2)-O(1) bond lengths are 2.65 Å. All Ca(2)-O(3) bond lengths are 2.69 Å. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Both Mn(1)-O(1) bond lengths are 1.91 Å. Both Mn(1)-O(2) bond lengths are 1.92 Å. Both Mn(1)-O(3) bond lengths are 1.89 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Ca(2), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms.