The crystal structure described by Cs2Mn3S4 crystallizes in the orthorhombic C222 space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent S(1) atoms to form edge-sharing MnS4 tetrahedra. In the second Mn site, Mn(2) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. In the third Mn site, Mn(3) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. S(1) is bonded in a 3-coordinate geometry to four equivalent Cs(1), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Mn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.630
_cell_length_b   7.630
_cell_length_c   5.987
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.758
_symmetry_Int_Tables_number   1
_cell_volume   251.692
_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
  Cs  Cs0  1  0.500  0.000  0.247  1.0
  Cs  Cs1  1  0.000  0.500  0.753  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  S  S5  1  0.167  0.352  0.260  1.0
  S  S6  1  0.648  0.833  0.740  1.0
  S  S7  1  0.833  0.648  0.260  1.0
  S  S8  1  0.352  0.167  0.740  1.0
[/CIF]
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The crystal structure described by Cs2Mn3S4 crystallizes in the orthorhombic C222 space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent S(1) atoms to form edge-sharing MnS4 tetrahedra. In the second Mn site, Mn(2) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. In the third Mn site, Mn(3) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. S(1) is bonded in a 3-coordinate geometry to four equivalent Cs(1), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Mn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.630
_cell_length_b   7.630
_cell_length_c   5.987
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.758
_symmetry_Int_Tables_number   1
_cell_volume   251.692
_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
  Cs  Cs0  1  0.500  0.000  0.247  1.0
  Cs  Cs1  1  0.000  0.500  0.753  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  S  S5  1  0.167  0.352  0.260  1.0
  S  S6  1  0.648  0.833  0.740  1.0
  S  S7  1  0.833  0.648  0.260  1.0
  S  S8  1  0.352  0.167  0.740  1.0
[/CIF]
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