The material described by Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) 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, and faces with six equivalent Fe(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) 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. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mo(1), and one Fe(1) atom to form distorted OSr4FeMo octahedra that share corners with eight equivalent O(2)Sr4Fe2 octahedra, corners with fourteen equivalent O(1)Sr4FeMo octahedra, edges with four equivalent O(2)Sr4Fe2 octahedra, faces with four equivalent O(2)Sr4Fe2 octahedra, and faces with four equivalent O(1)Sr4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with eight equivalent O(1)Sr4FeMo octahedra, corners with fourteen equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr4FeMo octahedra, faces with four equivalent O(2)Sr4Fe2 octahedra, and faces with four equivalent O(1)Sr4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_Sr4Fe3MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.876
_cell_length_b   6.876
_cell_length_c   6.876
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   250.216
_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  0.000  0.000  0.500  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Sr  Sr2  1  0.500  0.000  0.000  1.0
  Sr  Sr3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.243  0.243  0.000  1.0
  O  O9  1  0.757  0.757  0.000  1.0
  O  O10  1  0.750  0.250  0.500  1.0
  O  O11  1  0.250  0.750  0.500  1.0
  O  O12  1  0.500  0.250  0.750  1.0
  O  O13  1  0.000  0.757  0.757  1.0
  O  O14  1  0.000  0.243  0.243  1.0
  O  O15  1  0.500  0.750  0.250  1.0
  O  O16  1  0.250  0.500  0.750  1.0
  O  O17  1  0.757  0.000  0.757  1.0
  O  O18  1  0.750  0.500  0.250  1.0
  O  O19  1  0.243  0.000  0.243  1.0
[/CIF]
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The material described by Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) 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, and faces with six equivalent Fe(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) 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. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mo(1), and one Fe(1) atom to form distorted OSr4FeMo octahedra that share corners with eight equivalent O(2)Sr4Fe2 octahedra, corners with fourteen equivalent O(1)Sr4FeMo octahedra, edges with four equivalent O(2)Sr4Fe2 octahedra, faces with four equivalent O(2)Sr4Fe2 octahedra, and faces with four equivalent O(1)Sr4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with eight equivalent O(1)Sr4FeMo octahedra, corners with fourteen equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr4FeMo octahedra, faces with four equivalent O(2)Sr4Fe2 octahedra, and faces with four equivalent O(1)Sr4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_Sr4Fe3MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.876
_cell_length_b   6.876
_cell_length_c   6.876
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   250.216
_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  0.000  0.000  0.500  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Sr  Sr2  1  0.500  0.000  0.000  1.0
  Sr  Sr3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Mo  Mo7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.243  0.243  0.000  1.0
  O  O9  1  0.757  0.757  0.000  1.0
  O  O10  1  0.750  0.250  0.500  1.0
  O  O11  1  0.250  0.750  0.500  1.0
  O  O12  1  0.500  0.250  0.750  1.0
  O  O13  1  0.000  0.757  0.757  1.0
  O  O14  1  0.000  0.243  0.243  1.0
  O  O15  1  0.500  0.750  0.250  1.0
  O  O16  1  0.250  0.500  0.750  1.0
  O  O17  1  0.757  0.000  0.757  1.0
  O  O18  1  0.750  0.500  0.250  1.0
  O  O19  1  0.243  0.000  0.243  1.0
[/CIF]
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