Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Fe(3)O6 octahedra. Mo(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Fe site, Fe(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mo(1), and one Fe(2) atom to form distorted OSr4FeMo octahedra that share corners with six equivalent O(1)Sr4FeMo octahedra, corners with eight equivalent O(3)Sr4Fe2 octahedra, edges with four equivalent O(2)Sr4Fe2 octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Fe(1), and one Fe(3) atom to form distorted OSr4Fe2 octahedra that share corners with six equivalent O(2)Sr4Fe2 octahedra, corners with eight equivalent O(3)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr4FeMo octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Fe(1), and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr4Fe2 octahedra, corners with four equivalent O(1)Sr4FeMo octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr4FeMo octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Mo(1), and one Fe(3) atom.
Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Fe(3)O6 octahedra. Both Sr(1)-O(1) bond lengths are 2.81 Å. Both Sr(1)-O(2) bond lengths are 2.80 Å. All Sr(1)-O(3) bond lengths are 2.72 Å. All Sr(1)-O(4) bond lengths are 2.91 Å. Mo(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mo(1)-O(1) bond lengths are 1.94 Å. All Mo(1)-O(4) bond lengths are 1.93 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(2) bond lengths are 2.00 Å. All Fe(1)-O(3) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(2)-O(1) bond lengths are 2.06 Å. All Fe(2)-O(3) bond lengths are 1.94 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(3)-O(2) bond lengths are 2.00 Å. All Fe(3)-O(4) bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mo(1), and one Fe(2) atom to form distorted OSr4FeMo octahedra that share corners with six equivalent O(1)Sr4FeMo octahedra, corners with eight equivalent O(3)Sr4Fe2 octahedra, edges with four equivalent O(2)Sr4Fe2 octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Fe(1), and one Fe(3) atom to form distorted OSr4Fe2 octahedra that share corners with six equivalent O(2)Sr4Fe2 octahedra, corners with eight equivalent O(3)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr4FeMo octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the third O site, O(3) is bonded to four equivalent Sr(1), one Fe(1), and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr4Fe2 octahedra, corners with four equivalent O(1)Sr4FeMo octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr4FeMo octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Mo(1), and one Fe(3) atom.