The compound described by K2Zn3S4 crystallizes in the orthorhombic Ibam space group. K(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 corner and edge-sharing ZnS4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent K(1), one Zn(1), and two equivalent Zn(2) atoms. is represented by the CIF card [CIF]
data_K2Zn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.022
_cell_length_b   9.022
_cell_length_c   9.022
_cell_angle_alpha   143.221
_cell_angle_beta   105.740
_cell_angle_gamma   85.858
_symmetry_Int_Tables_number   1
_cell_volume   409.549
_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  0.622  0.735  0.358  1.0
  K  K1  1  0.378  0.265  0.642  1.0
  K  K2  1  0.122  0.765  0.887  1.0
  K  K3  1  0.878  0.235  0.113  1.0
  Zn  Zn4  1  0.750  0.250  0.500  1.0
  Zn  Zn5  1  0.250  0.750  0.500  1.0
  Zn  Zn6  1  0.974  0.750  0.224  1.0
  Zn  Zn7  1  0.526  0.750  0.776  1.0
  Zn  Zn8  1  0.026  0.250  0.776  1.0
  Zn  Zn9  1  0.474  0.250  0.224  1.0
  S  S10  1  0.015  0.871  0.592  1.0
  S  S11  1  0.279  0.423  0.408  1.0
  S  S12  1  0.221  0.629  0.144  1.0
  S  S13  1  0.485  0.077  0.856  1.0
  S  S14  1  0.985  0.129  0.408  1.0
  S  S15  1  0.721  0.577  0.592  1.0
  S  S16  1  0.779  0.371  0.856  1.0
  S  S17  1  0.515  0.923  0.144  1.0
[/CIF]
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The compound described by K2Zn3S4 crystallizes in the orthorhombic Ibam space group. K(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 corner and edge-sharing ZnS4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent K(1), one Zn(1), and two equivalent Zn(2) atoms. is represented by the CIF card [CIF]
data_K2Zn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.022
_cell_length_b   9.022
_cell_length_c   9.022
_cell_angle_alpha   143.221
_cell_angle_beta   105.740
_cell_angle_gamma   85.858
_symmetry_Int_Tables_number   1
_cell_volume   409.549
_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  0.622  0.735  0.358  1.0
  K  K1  1  0.378  0.265  0.642  1.0
  K  K2  1  0.122  0.765  0.887  1.0
  K  K3  1  0.878  0.235  0.113  1.0
  Zn  Zn4  1  0.750  0.250  0.500  1.0
  Zn  Zn5  1  0.250  0.750  0.500  1.0
  Zn  Zn6  1  0.974  0.750  0.224  1.0
  Zn  Zn7  1  0.526  0.750  0.776  1.0
  Zn  Zn8  1  0.026  0.250  0.776  1.0
  Zn  Zn9  1  0.474  0.250  0.224  1.0
  S  S10  1  0.015  0.871  0.592  1.0
  S  S11  1  0.279  0.423  0.408  1.0
  S  S12  1  0.221  0.629  0.144  1.0
  S  S13  1  0.485  0.077  0.856  1.0
  S  S14  1  0.985  0.129  0.408  1.0
  S  S15  1  0.721  0.577  0.592  1.0
  S  S16  1  0.779  0.371  0.856  1.0
  S  S17  1  0.515  0.923  0.144  1.0
[/CIF]
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