The crystal structure described by K2Zn3S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), and four equivalent S(3) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Zn(1), and two equivalent Zn(2) 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 Zn(1), and two equivalent Zn(2) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Zn(1), and two equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Zn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   10.000
_cell_length_c   13.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   821.732
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.500  1.0
  K  K2  1  0.000  0.500  0.000  1.0
  K  K3  1  0.500  0.000  0.500  1.0
  K  K4  1  0.024  0.250  0.535  1.0
  K  K5  1  0.476  0.250  0.035  1.0
  K  K6  1  0.976  0.750  0.465  1.0
  K  K7  1  0.524  0.750  0.965  1.0
  Zn  Zn8  1  0.743  0.250  0.791  1.0
  Zn  Zn9  1  0.757  0.250  0.291  1.0
  Zn  Zn10  1  0.257  0.750  0.209  1.0
  Zn  Zn11  1  0.243  0.750  0.709  1.0
  Zn  Zn12  1  0.815  0.903  0.756  1.0
  Zn  Zn13  1  0.685  0.597  0.256  1.0
  Zn  Zn14  1  0.185  0.403  0.244  1.0
  Zn  Zn15  1  0.315  0.097  0.744  1.0
  Zn  Zn16  1  0.185  0.097  0.244  1.0
  Zn  Zn17  1  0.315  0.403  0.744  1.0
  Zn  Zn18  1  0.815  0.597  0.756  1.0
  Zn  Zn19  1  0.685  0.903  0.256  1.0
  S  S20  1  0.104  0.250  0.837  1.0
  S  S21  1  0.396  0.250  0.337  1.0
  S  S22  1  0.896  0.750  0.163  1.0
  S  S23  1  0.604  0.750  0.663  1.0
  S  S24  1  0.536  0.250  0.642  1.0
  S  S25  1  0.964  0.250  0.142  1.0
  S  S26  1  0.464  0.750  0.358  1.0
  S  S27  1  0.036  0.750  0.858  1.0
  S  S28  1  0.098  0.960  0.647  1.0
  S  S29  1  0.402  0.540  0.147  1.0
  S  S30  1  0.902  0.460  0.353  1.0
  S  S31  1  0.598  0.040  0.853  1.0
  S  S32  1  0.902  0.040  0.353  1.0
  S  S33  1  0.598  0.460  0.853  1.0
  S  S34  1  0.098  0.540  0.647  1.0
  S  S35  1  0.402  0.960  0.147  1.0
[/CIF]
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The crystal structure described by K2Zn3S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), and four equivalent S(3) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing ZnS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Zn(1), and two equivalent Zn(2) 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 Zn(1), and two equivalent Zn(2) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Zn(1), and two equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Zn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.096
_cell_length_b   10.000
_cell_length_c   13.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   821.732
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.500  1.0
  K  K2  1  0.000  0.500  0.000  1.0
  K  K3  1  0.500  0.000  0.500  1.0
  K  K4  1  0.024  0.250  0.535  1.0
  K  K5  1  0.476  0.250  0.035  1.0
  K  K6  1  0.976  0.750  0.465  1.0
  K  K7  1  0.524  0.750  0.965  1.0
  Zn  Zn8  1  0.743  0.250  0.791  1.0
  Zn  Zn9  1  0.757  0.250  0.291  1.0
  Zn  Zn10  1  0.257  0.750  0.209  1.0
  Zn  Zn11  1  0.243  0.750  0.709  1.0
  Zn  Zn12  1  0.815  0.903  0.756  1.0
  Zn  Zn13  1  0.685  0.597  0.256  1.0
  Zn  Zn14  1  0.185  0.403  0.244  1.0
  Zn  Zn15  1  0.315  0.097  0.744  1.0
  Zn  Zn16  1  0.185  0.097  0.244  1.0
  Zn  Zn17  1  0.315  0.403  0.744  1.0
  Zn  Zn18  1  0.815  0.597  0.756  1.0
  Zn  Zn19  1  0.685  0.903  0.256  1.0
  S  S20  1  0.104  0.250  0.837  1.0
  S  S21  1  0.396  0.250  0.337  1.0
  S  S22  1  0.896  0.750  0.163  1.0
  S  S23  1  0.604  0.750  0.663  1.0
  S  S24  1  0.536  0.250  0.642  1.0
  S  S25  1  0.964  0.250  0.142  1.0
  S  S26  1  0.464  0.750  0.358  1.0
  S  S27  1  0.036  0.750  0.858  1.0
  S  S28  1  0.098  0.960  0.647  1.0
  S  S29  1  0.402  0.540  0.147  1.0
  S  S30  1  0.902  0.460  0.353  1.0
  S  S31  1  0.598  0.040  0.853  1.0
  S  S32  1  0.902  0.040  0.353  1.0
  S  S33  1  0.598  0.460  0.853  1.0
  S  S34  1  0.098  0.540  0.647  1.0
  S  S35  1  0.402  0.960  0.147  1.0
[/CIF]
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