The material structure described by Mn4FeO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mn site, Mn(2) is bonded to one O(1) and five equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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 Mn(2)O6 octahedra, corners with four 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 three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), four equivalent Mn(1), and one Fe(1) atom to form OMn5Fe octahedra that share  a cornercorner with one O(3)Mn6 octahedra, corners with five equivalent O(1)Mn5Fe octahedra, edges with four equivalent O(2)Mn2Fe4 octahedra, edges with four equivalent O(1)Mn5Fe octahedra, and edges with four equivalent O(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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 two equivalent O(3)Mn6 octahedra, corners with four equivalent O(2)Mn2Fe4 octahedra, edges with four equivalent O(2)Mn2Fe4 octahedra, and edges with eight equivalent O(1)Mn5Fe octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Mn(1) and five equivalent Mn(2) atoms to form OMn6 octahedra that share  a cornercorner with one O(2)Mn2Fe4 octahedra,  a cornercorner with one O(1)Mn5Fe octahedra, corners with four equivalent O(3)Mn6 octahedra, edges with four equivalent O(1)Mn5Fe octahedra, and edges with eight equivalent O(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Mn4FeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.266
_cell_length_b   11.266
_cell_length_c   11.266
_cell_angle_alpha   163.813
_cell_angle_beta   163.813
_cell_angle_gamma   22.970
_symmetry_Int_Tables_number   1
_cell_volume   111.114
_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  0.403  0.403  0.000  1.0
  Mn  Mn1  1  0.801  0.801  0.000  1.0
  Mn  Mn2  1  0.199  0.199  0.000  1.0
  Mn  Mn3  1  0.597  0.597  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.096  0.096  0.000  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.904  0.904  0.000  1.0
  O  O8  1  0.301  0.301  0.000  1.0
  O  O9  1  0.699  0.699  0.000  1.0
[/CIF]
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The material structure described by Mn4FeO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mn site, Mn(2) is bonded to one O(1) and five equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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 Mn(2)O6 octahedra, corners with four 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 three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), four equivalent Mn(1), and one Fe(1) atom to form OMn5Fe octahedra that share  a cornercorner with one O(3)Mn6 octahedra, corners with five equivalent O(1)Mn5Fe octahedra, edges with four equivalent O(2)Mn2Fe4 octahedra, edges with four equivalent O(1)Mn5Fe octahedra, and edges with four equivalent O(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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 two equivalent O(3)Mn6 octahedra, corners with four equivalent O(2)Mn2Fe4 octahedra, edges with four equivalent O(2)Mn2Fe4 octahedra, and edges with eight equivalent O(1)Mn5Fe octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Mn(1) and five equivalent Mn(2) atoms to form OMn6 octahedra that share  a cornercorner with one O(2)Mn2Fe4 octahedra,  a cornercorner with one O(1)Mn5Fe octahedra, corners with four equivalent O(3)Mn6 octahedra, edges with four equivalent O(1)Mn5Fe octahedra, and edges with eight equivalent O(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Mn4FeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.266
_cell_length_b   11.266
_cell_length_c   11.266
_cell_angle_alpha   163.813
_cell_angle_beta   163.813
_cell_angle_gamma   22.970
_symmetry_Int_Tables_number   1
_cell_volume   111.114
_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  0.403  0.403  0.000  1.0
  Mn  Mn1  1  0.801  0.801  0.000  1.0
  Mn  Mn2  1  0.199  0.199  0.000  1.0
  Mn  Mn3  1  0.597  0.597  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.096  0.096  0.000  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.904  0.904  0.000  1.0
  O  O8  1  0.301  0.301  0.000  1.0
  O  O9  1  0.699  0.699  0.000  1.0
[/CIF]
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