Ca4TiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to one O(3), one O(5), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded to four equivalent Ca(1) and two equivalent Mn(2) atoms to form distorted corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted.
Ca4TiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to one O(3), one O(5), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. The Ca(1)-O(3) bond length is 2.72 Å. The Ca(1)-O(5) bond length is 2.68 Å. Both Ca(1)-O(4) bond lengths are 2.70 Å. All Ca(1)-O(1) bond lengths are 2.72 Å. All Ca(1)-O(2) bond lengths are 2.69 Å. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-O(3) bond lengths are 1.92 Å. All Ti(1)-O(1) bond lengths are 1.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mn(1)-O(1) bond lengths are 1.88 Å. Both Mn(1)-O(2) bond lengths are 1.91 Å. Both Mn(1)-O(4) bond lengths are 1.92 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mn(2)-O(5) bond lengths are 1.92 Å. All Mn(2)-O(2) bond lengths are 1.91 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded to four equivalent Ca(1) and two equivalent Mn(2) atoms to form distorted corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted.