The crystal structure described by Mn4FeS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form MnS6 octahedra that share corners with three equivalent Mn(2)S6 octahedra, corners with three equivalent Fe(1)S6 octahedra, edges with three equivalent Mn(2)S6 octahedra, edges with three equivalent Fe(1)S6 octahedra, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Mn(1)S6 octahedra, edges with six equivalent Mn(1)S6 octahedra, and edges with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mn(1) and three equivalent Fe(1) atoms to form SMn3Fe3 octahedra that share corners with three equivalent S(1)Mn3Fe3 octahedra, corners with three equivalent S(3)Mn6 octahedra, edges with three equivalent S(3)Mn6 octahedra, and edges with nine equivalent S(1)Mn3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to six equivalent Mn(2) atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded to three equivalent Mn(1) and three equivalent Mn(2) atoms to form SMn6 octahedra that share corners with three equivalent S(1)Mn3Fe3 octahedra, corners with three equivalent S(2)Mn6 octahedra, edges with three equivalent S(1)Mn3Fe3 octahedra, edges with three equivalent S(2)Mn6 octahedra, and edges with six equivalent S(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Mn4FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.770
_cell_length_b   14.770
_cell_length_c   14.770
_cell_angle_alpha   13.948
_cell_angle_beta   13.948
_cell_angle_gamma   13.948
_symmetry_Int_Tables_number   1
_cell_volume   162.943
_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  0.602  0.602  0.602  1.0
  Mn  Mn1  1  0.200  0.200  0.200  1.0
  Mn  Mn2  1  0.800  0.800  0.800  1.0
  Mn  Mn3  1  0.398  0.398  0.398  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.699  0.699  0.699  1.0
  S  S6  1  0.500  0.500  0.500  1.0
  S  S7  1  0.100  0.100  0.100  1.0
  S  S8  1  0.301  0.301  0.301  1.0
  S  S9  1  0.900  0.900  0.900  1.0
[/CIF]
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The crystal structure described by Mn4FeS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form MnS6 octahedra that share corners with three equivalent Mn(2)S6 octahedra, corners with three equivalent Fe(1)S6 octahedra, edges with three equivalent Mn(2)S6 octahedra, edges with three equivalent Fe(1)S6 octahedra, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Mn(1)S6 octahedra, edges with six equivalent Mn(1)S6 octahedra, and edges with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mn(1) and three equivalent Fe(1) atoms to form SMn3Fe3 octahedra that share corners with three equivalent S(1)Mn3Fe3 octahedra, corners with three equivalent S(3)Mn6 octahedra, edges with three equivalent S(3)Mn6 octahedra, and edges with nine equivalent S(1)Mn3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to six equivalent Mn(2) atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded to three equivalent Mn(1) and three equivalent Mn(2) atoms to form SMn6 octahedra that share corners with three equivalent S(1)Mn3Fe3 octahedra, corners with three equivalent S(2)Mn6 octahedra, edges with three equivalent S(1)Mn3Fe3 octahedra, edges with three equivalent S(2)Mn6 octahedra, and edges with six equivalent S(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Mn4FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.770
_cell_length_b   14.770
_cell_length_c   14.770
_cell_angle_alpha   13.948
_cell_angle_beta   13.948
_cell_angle_gamma   13.948
_symmetry_Int_Tables_number   1
_cell_volume   162.943
_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  0.602  0.602  0.602  1.0
  Mn  Mn1  1  0.200  0.200  0.200  1.0
  Mn  Mn2  1  0.800  0.800  0.800  1.0
  Mn  Mn3  1  0.398  0.398  0.398  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.699  0.699  0.699  1.0
  S  S6  1  0.500  0.500  0.500  1.0
  S  S7  1  0.100  0.100  0.100  1.0
  S  S8  1  0.301  0.301  0.301  1.0
  S  S9  1  0.900  0.900  0.900  1.0
[/CIF]
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