The material structure described by K2Mn3S4 crystallizes in the monoclinic P2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MnS4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), one Mn(2), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), one Mn(2), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Mn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   7.271
_cell_length_c   11.054
_cell_angle_alpha   67.708
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   445.449
_cell_formula_units_Z   2
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
  K  K0  1  0.495  0.500  0.750  1.0
  K  K1  1  0.000  0.500  0.500  1.0
  K  K2  1  0.000  0.500  0.000  1.0
  K  K3  1  0.505  0.500  0.250  1.0
  Mn  Mn4  1  0.250  0.001  0.530  1.0
  Mn  Mn5  1  0.250  0.999  0.970  1.0
  Mn  Mn6  1  0.750  0.999  0.470  1.0
  Mn  Mn7  1  0.750  0.001  0.030  1.0
  Mn  Mn8  1  0.249  0.000  0.250  1.0
  Mn  Mn9  1  0.751  0.000  0.750  1.0
  S  S10  1  0.534  0.789  0.937  1.0
  S  S11  1  0.032  0.789  0.168  1.0
  S  S12  1  0.032  0.211  0.332  1.0
  S  S13  1  0.534  0.211  0.563  1.0
  S  S14  1  0.968  0.789  0.668  1.0
  S  S15  1  0.968  0.211  0.832  1.0
  S  S16  1  0.466  0.789  0.437  1.0
  S  S17  1  0.466  0.211  0.063  1.0
[/CIF]
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The material structure described by K2Mn3S4 crystallizes in the monoclinic P2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MnS4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), one Mn(2), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), one Mn(2), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Mn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   7.271
_cell_length_c   11.054
_cell_angle_alpha   67.708
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   445.449
_cell_formula_units_Z   2
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
  K  K0  1  0.495  0.500  0.750  1.0
  K  K1  1  0.000  0.500  0.500  1.0
  K  K2  1  0.000  0.500  0.000  1.0
  K  K3  1  0.505  0.500  0.250  1.0
  Mn  Mn4  1  0.250  0.001  0.530  1.0
  Mn  Mn5  1  0.250  0.999  0.970  1.0
  Mn  Mn6  1  0.750  0.999  0.470  1.0
  Mn  Mn7  1  0.750  0.001  0.030  1.0
  Mn  Mn8  1  0.249  0.000  0.250  1.0
  Mn  Mn9  1  0.751  0.000  0.750  1.0
  S  S10  1  0.534  0.789  0.937  1.0
  S  S11  1  0.032  0.789  0.168  1.0
  S  S12  1  0.032  0.211  0.332  1.0
  S  S13  1  0.534  0.211  0.563  1.0
  S  S14  1  0.968  0.789  0.668  1.0
  S  S15  1  0.968  0.211  0.832  1.0
  S  S16  1  0.466  0.789  0.437  1.0
  S  S17  1  0.466  0.211  0.063  1.0
[/CIF]
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