The structure described by 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. is represented by the CIF card [CIF]
data_Sr4Fe3MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.601
_cell_length_b   5.601
_cell_length_c   7.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.873
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.500  0.000  0.734  1.0
  Sr  Sr1  1  0.000  0.500  0.266  1.0
  Sr  Sr2  1  0.500  0.000  0.266  1.0
  Sr  Sr3  1  0.000  0.500  0.734  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.000  0.758  1.0
  O  O9  1  0.500  0.500  0.250  1.0
  O  O10  1  0.755  0.755  0.500  1.0
  O  O11  1  0.244  0.244  0.000  1.0
  O  O12  1  0.755  0.245  0.500  1.0
  O  O13  1  0.244  0.756  0.000  1.0
  O  O14  1  0.000  0.000  0.242  1.0
  O  O15  1  0.500  0.500  0.750  1.0
  O  O16  1  0.245  0.245  0.500  1.0
  O  O17  1  0.756  0.756  0.000  1.0
  O  O18  1  0.245  0.755  0.500  1.0
  O  O19  1  0.756  0.244  0.000  1.0
[/CIF]
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The structure described by 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. is represented by the CIF card [CIF]
data_Sr4Fe3MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.601
_cell_length_b   5.601
_cell_length_c   7.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.873
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.500  0.000  0.734  1.0
  Sr  Sr1  1  0.000  0.500  0.266  1.0
  Sr  Sr2  1  0.500  0.000  0.266  1.0
  Sr  Sr3  1  0.000  0.500  0.734  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.500  0.500  0.000  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.000  0.758  1.0
  O  O9  1  0.500  0.500  0.250  1.0
  O  O10  1  0.755  0.755  0.500  1.0
  O  O11  1  0.244  0.244  0.000  1.0
  O  O12  1  0.755  0.245  0.500  1.0
  O  O13  1  0.244  0.756  0.000  1.0
  O  O14  1  0.000  0.000  0.242  1.0
  O  O15  1  0.500  0.500  0.750  1.0
  O  O16  1  0.245  0.245  0.500  1.0
  O  O17  1  0.756  0.756  0.000  1.0
  O  O18  1  0.245  0.755  0.500  1.0
  O  O19  1  0.756  0.244  0.000  1.0
[/CIF]
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