The material described by K2Zn3Se4 crystallizes in the orthorhombic Ibam space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Se(1) atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. In the second Zn site, Zn(2) is bonded to four equivalent Se(1) atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. Se(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 file [CIF]
data_K2Zn3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.418
_cell_length_b   9.418
_cell_length_c   9.418
_cell_angle_alpha   143.461
_cell_angle_beta   105.500
_cell_angle_gamma   85.947
_symmetry_Int_Tables_number   1
_cell_volume   463.976
_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  0.623  0.734  0.357  1.0
  K  K1  1  0.377  0.266  0.643  1.0
  K  K2  1  0.123  0.766  0.889  1.0
  K  K3  1  0.877  0.234  0.111  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  0.977  0.750  0.227  1.0
  Zn  Zn7  1  0.523  0.750  0.773  1.0
  Zn  Zn8  1  0.023  0.250  0.773  1.0
  Zn  Zn9  1  0.477  0.250  0.227  1.0
  Se  Se10  1  0.014  0.871  0.596  1.0
  Se  Se11  1  0.275  0.418  0.404  1.0
  Se  Se12  1  0.225  0.629  0.143  1.0
  Se  Se13  1  0.486  0.082  0.857  1.0
  Se  Se14  1  0.986  0.129  0.404  1.0
  Se  Se15  1  0.725  0.582  0.596  1.0
  Se  Se16  1  0.775  0.371  0.857  1.0
  Se  Se17  1  0.514  0.918  0.143  1.0
[/CIF]
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The material described by K2Zn3Se4 crystallizes in the orthorhombic Ibam space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Se(1) atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. In the second Zn site, Zn(2) is bonded to four equivalent Se(1) atoms to form a mixture of corner and edge-sharing ZnSe4 tetrahedra. Se(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 file [CIF]
data_K2Zn3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.418
_cell_length_b   9.418
_cell_length_c   9.418
_cell_angle_alpha   143.461
_cell_angle_beta   105.500
_cell_angle_gamma   85.947
_symmetry_Int_Tables_number   1
_cell_volume   463.976
_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  0.623  0.734  0.357  1.0
  K  K1  1  0.377  0.266  0.643  1.0
  K  K2  1  0.123  0.766  0.889  1.0
  K  K3  1  0.877  0.234  0.111  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  0.977  0.750  0.227  1.0
  Zn  Zn7  1  0.523  0.750  0.773  1.0
  Zn  Zn8  1  0.023  0.250  0.773  1.0
  Zn  Zn9  1  0.477  0.250  0.227  1.0
  Se  Se10  1  0.014  0.871  0.596  1.0
  Se  Se11  1  0.275  0.418  0.404  1.0
  Se  Se12  1  0.225  0.629  0.143  1.0
  Se  Se13  1  0.486  0.082  0.857  1.0
  Se  Se14  1  0.986  0.129  0.404  1.0
  Se  Se15  1  0.725  0.582  0.596  1.0
  Se  Se16  1  0.775  0.371  0.857  1.0
  Se  Se17  1  0.514  0.918  0.143  1.0
[/CIF]
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