The structure described by Cs2Zn3S4 crystallizes in the orthorhombic Ibam space group. Cs(1) is bonded in a distorted body-centered cubic geometry to eight equivalent S(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2) is bonded to four equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing ZnS4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent Cs(1), one Zn(1), and two equivalent Zn(2) atoms. is represented by the CIF card [CIF]
data_Cs2Zn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.828
_cell_length_b   9.466
_cell_length_c   9.466
_cell_angle_alpha   73.824
_cell_angle_beta   72.074
_cell_angle_gamma   72.074
_symmetry_Int_Tables_number   1
_cell_volume   462.910
_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
  Cs  Cs0  1  0.766  0.880  0.121  1.0
  Cs  Cs1  1  0.266  0.621  0.380  1.0
  Cs  Cs2  1  0.734  0.379  0.620  1.0
  Cs  Cs3  1  0.234  0.120  0.879  1.0
  Zn  Zn4  1  0.250  0.250  0.250  1.0
  Zn  Zn5  1  0.750  0.750  0.750  1.0
  Zn  Zn6  1  0.750  0.024  0.476  1.0
  Zn  Zn7  1  0.750  0.476  0.024  1.0
  Zn  Zn8  1  0.250  0.976  0.524  1.0
  Zn  Zn9  1  0.250  0.524  0.976  1.0
  S  S10  1  0.622  0.791  0.524  1.0
  S  S11  1  0.437  0.709  0.976  1.0
  S  S12  1  0.878  0.976  0.709  1.0
  S  S13  1  0.063  0.524  0.791  1.0
  S  S14  1  0.378  0.209  0.476  1.0
  S  S15  1  0.563  0.291  0.024  1.0
  S  S16  1  0.122  0.024  0.291  1.0
  S  S17  1  0.937  0.476  0.209  1.0
[/CIF]
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The structure described by Cs2Zn3S4 crystallizes in the orthorhombic Ibam space group. Cs(1) is bonded in a distorted body-centered cubic geometry to eight equivalent S(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2) is bonded to four equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing ZnS4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent Cs(1), one Zn(1), and two equivalent Zn(2) atoms. is represented by the CIF card [CIF]
data_Cs2Zn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.828
_cell_length_b   9.466
_cell_length_c   9.466
_cell_angle_alpha   73.824
_cell_angle_beta   72.074
_cell_angle_gamma   72.074
_symmetry_Int_Tables_number   1
_cell_volume   462.910
_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
  Cs  Cs0  1  0.766  0.880  0.121  1.0
  Cs  Cs1  1  0.266  0.621  0.380  1.0
  Cs  Cs2  1  0.734  0.379  0.620  1.0
  Cs  Cs3  1  0.234  0.120  0.879  1.0
  Zn  Zn4  1  0.250  0.250  0.250  1.0
  Zn  Zn5  1  0.750  0.750  0.750  1.0
  Zn  Zn6  1  0.750  0.024  0.476  1.0
  Zn  Zn7  1  0.750  0.476  0.024  1.0
  Zn  Zn8  1  0.250  0.976  0.524  1.0
  Zn  Zn9  1  0.250  0.524  0.976  1.0
  S  S10  1  0.622  0.791  0.524  1.0
  S  S11  1  0.437  0.709  0.976  1.0
  S  S12  1  0.878  0.976  0.709  1.0
  S  S13  1  0.063  0.524  0.791  1.0
  S  S14  1  0.378  0.209  0.476  1.0
  S  S15  1  0.563  0.291  0.024  1.0
  S  S16  1  0.122  0.024  0.291  1.0
  S  S17  1  0.937  0.476  0.209  1.0
[/CIF]
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