Sr3CaTi3MnO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. Ca(1) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), two equivalent O(10), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are ten inequivalent O sites. In the first O site, O(7) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Mn(1) atoms to form distorted OSr3CaMn2 octahedra that share corners with two equivalent O(7)Sr3CaMn2 octahedra, edges with two equivalent O(8)Sr3CaTi2 octahedra, and edges with two equivalent O(9)Sr3CaTi2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(8) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(1) atoms to form distorted OSr3CaTi2 octahedra that share corners with two equivalent O(8)Sr3CaTi2 octahedra, corners with four equivalent O(9)Sr3CaTi2 octahedra, and edges with two equivalent O(7)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(9) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(2) atoms to form distorted OSr3CaTi2 octahedra that share corners with two equivalent O(9)Sr3CaTi2 octahedra, corners with four equivalent O(8)Sr3CaTi2 octahedra, and edges with two equivalent O(7)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth O site, O(10) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(3) atoms. In the fifth O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Ti(2), and one Mn(1) atom. In the sixth O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Ti(1), and one Ti(3) atom. In the seventh O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Mn(1) atom. In the eighth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the ninth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(2), and one Ti(3) atom. In the tenth O site, O(6) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), one Ti(2), and one Ti(3) atom.
Sr3CaTi3MnO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The Sr(1)-O(10) bond length is 2.80 Å. The Sr(1)-O(7) bond length is 2.72 Å. The Sr(1)-O(8) bond length is 2.76 Å. The Sr(1)-O(9) bond length is 2.76 Å. Both Sr(1)-O(1) bond lengths are 2.76 Å. Both Sr(1)-O(2) bond lengths are 2.80 Å. Both Sr(1)-O(3) bond lengths are 2.75 Å. Both Sr(1)-O(5) bond lengths are 2.79 Å. In the second Sr site, Sr(2) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The Sr(2)-O(10) bond length is 2.82 Å. The Sr(2)-O(7) bond length is 2.75 Å. The Sr(2)-O(8) bond length is 2.78 Å. The Sr(2)-O(9) bond length is 2.78 Å. Both Sr(2)-O(1) bond lengths are 2.78 Å. Both Sr(2)-O(2) bond lengths are 2.81 Å. Both Sr(2)-O(3) bond lengths are 2.75 Å. Both Sr(2)-O(5) bond lengths are 2.79 Å. In the third Sr site, Sr(3) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The Sr(3)-O(10) bond length is 2.79 Å. The Sr(3)-O(7) bond length is 2.72 Å. The Sr(3)-O(8) bond length is 2.75 Å. The Sr(3)-O(9) bond length is 2.75 Å. Both Sr(3)-O(1) bond lengths are 2.75 Å. Both Sr(3)-O(2) bond lengths are 2.79 Å. Both Sr(3)-O(4) bond lengths are 2.75 Å. Both Sr(3)-O(6) bond lengths are 2.79 Å. Ca(1) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The Ca(1)-O(10) bond length is 2.77 Å. The Ca(1)-O(7) bond length is 2.68 Å. The Ca(1)-O(8) bond length is 2.73 Å. The Ca(1)-O(9) bond length is 2.73 Å. Both Ca(1)-O(1) bond lengths are 2.73 Å. Both Ca(1)-O(2) bond lengths are 2.77 Å. Both Ca(1)-O(4) bond lengths are 2.75 Å. Both Ca(1)-O(6) bond lengths are 2.79 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ti(1)-O(3) bond length is 1.98 Å. The Ti(1)-O(4) bond length is 1.95 Å. Both Ti(1)-O(2) bond lengths are 1.94 Å. Both Ti(1)-O(8) bond lengths are 1.97 Å. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ti(2)-O(5) bond length is 1.96 Å. The Ti(2)-O(6) bond length is 1.93 Å. Both Ti(2)-O(1) bond lengths are 1.97 Å. Both Ti(2)-O(9) bond lengths are 1.97 Å. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), two equivalent O(10), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ti(3)-O(5) bond length is 1.97 Å. The Ti(3)-O(6) bond length is 1.94 Å. Both Ti(3)-O(10) bond lengths are 1.97 Å. Both Ti(3)-O(2) bond lengths are 1.95 Å. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(4) bond length is 1.92 Å. Both Mn(1)-O(1) bond lengths are 1.93 Å. Both Mn(1)-O(7) bond lengths are 1.97 Å. There are ten inequivalent O sites. In the first O site, O(7) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Mn(1) atoms to form distorted OSr3CaMn2 octahedra that share corners with two equivalent O(7)Sr3CaMn2 octahedra, edges with two equivalent O(8)Sr3CaTi2 octahedra, and edges with two equivalent O(9)Sr3CaTi2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(8) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(1) atoms to form distorted OSr3CaTi2 octahedra that share corners with two equivalent O(8)Sr3CaTi2 octahedra, corners with four equivalent O(9)Sr3CaTi2 octahedra, and edges with two equivalent O(7)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(9) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(2) atoms to form distorted OSr3CaTi2 octahedra that share corners with two equivalent O(9)Sr3CaTi2 octahedra, corners with four equivalent O(8)Sr3CaTi2 octahedra, and edges with two equivalent O(7)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth O site, O(10) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(3) atoms. In the fifth O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Ti(2), and one Mn(1) atom. In the sixth O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Ti(1), and one Ti(3) atom. In the seventh O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Mn(1) atom. In the eighth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the ninth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(2), and one Ti(3) atom. In the tenth O site, O(6) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), one Ti(2), and one Ti(3) atom.