The material described by MnFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Fe(1)O6 octahedra. 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 six equivalent Fe(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. 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 Mn(1) and two equivalent Fe(1) atoms to form OMn4Fe2 octahedra that share corners with six equivalent O(1)Mn4Fe2 octahedra, edges with four equivalent O(1)Mn4Fe2 octahedra, and edges with eight equivalent O(2)Mn2Fe4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mn(1) and four equivalent Fe(1) atoms to form OMn2Fe4 octahedra that share corners with six equivalent O(2)Mn2Fe4 octahedra, edges with four equivalent O(2)Mn2Fe4 octahedra, and edges with eight equivalent O(1)Mn4Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MnFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.117
_cell_length_b   3.117
_cell_length_c   4.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   42.879
_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
  Mn  Mn0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.000  0.000  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by MnFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Fe(1)O6 octahedra. 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 six equivalent Fe(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. 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 Mn(1) and two equivalent Fe(1) atoms to form OMn4Fe2 octahedra that share corners with six equivalent O(1)Mn4Fe2 octahedra, edges with four equivalent O(1)Mn4Fe2 octahedra, and edges with eight equivalent O(2)Mn2Fe4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mn(1) and four equivalent Fe(1) atoms to form OMn2Fe4 octahedra that share corners with six equivalent O(2)Mn2Fe4 octahedra, edges with four equivalent O(2)Mn2Fe4 octahedra, and edges with eight equivalent O(1)Mn4Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MnFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.117
_cell_length_b   3.117
_cell_length_c   4.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   42.879
_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
  Mn  Mn0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.000  0.000  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
[/CIF]
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