The compound described by Mn4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one S(1), and two equivalent S(2) atoms. In the second Mn site, Mn(2) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MnS5N octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a see-saw-like geometry to one Mn(2) and three equivalent Mn(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form SMn6 octahedra that share corners with four equivalent S(2)Mn5 square pyramids, edges with two equivalent S(1)Mn6 octahedra, and edges with six equivalent S(2)Mn5 square pyramids. In the second S site, S(2) is bonded to two equivalent Mn(1) and three equivalent Mn(2) atoms to form SMn5 square pyramids that share corners with two equivalent S(1)Mn6 octahedra, edges with three equivalent S(1)Mn6 octahedra, and edges with four equivalent S(2)Mn5 square pyramids. The corner-sharing octahedral tilt angles are 8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.929
_cell_length_b   3.257
_cell_length_c   9.094
_cell_angle_alpha   90.000
_cell_angle_beta   49.353
_cell_angle_gamma   74.058
_symmetry_Int_Tables_number   1
_cell_volume   124.223
_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  0.310  0.845  0.637  1.0
  Mn  Mn1  1  0.690  0.155  0.363  1.0
  Mn  Mn2  1  0.573  0.713  0.132  1.0
  Mn  Mn3  1  0.427  0.287  0.868  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.805  0.597  0.786  1.0
  S  S6  1  0.195  0.403  0.214  1.0
  N  N7  1  0.495  0.753  0.373  1.0
  N  N8  1  0.505  0.247  0.627  1.0
[/CIF]
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The compound described by Mn4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one S(1), and two equivalent S(2) atoms. In the second Mn site, Mn(2) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MnS5N octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a see-saw-like geometry to one Mn(2) and three equivalent Mn(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form SMn6 octahedra that share corners with four equivalent S(2)Mn5 square pyramids, edges with two equivalent S(1)Mn6 octahedra, and edges with six equivalent S(2)Mn5 square pyramids. In the second S site, S(2) is bonded to two equivalent Mn(1) and three equivalent Mn(2) atoms to form SMn5 square pyramids that share corners with two equivalent S(1)Mn6 octahedra, edges with three equivalent S(1)Mn6 octahedra, and edges with four equivalent S(2)Mn5 square pyramids. The corner-sharing octahedral tilt angles are 8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.929
_cell_length_b   3.257
_cell_length_c   9.094
_cell_angle_alpha   90.000
_cell_angle_beta   49.353
_cell_angle_gamma   74.058
_symmetry_Int_Tables_number   1
_cell_volume   124.223
_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  0.310  0.845  0.637  1.0
  Mn  Mn1  1  0.690  0.155  0.363  1.0
  Mn  Mn2  1  0.573  0.713  0.132  1.0
  Mn  Mn3  1  0.427  0.287  0.868  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.805  0.597  0.786  1.0
  S  S6  1  0.195  0.403  0.214  1.0
  N  N7  1  0.495  0.753  0.373  1.0
  N  N8  1  0.505  0.247  0.627  1.0
[/CIF]
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