The structure described by K4Sn(TeSe)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Se(1) atoms to form distorted edge-sharing KTe4Se2 octahedra. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Sn(1), two equivalent Te(1), two equivalent Te(2), and two equivalent Se(1) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one Te(1), one Te(2), and four equivalent Se(1) atoms. Sn(1) is bonded in a 6-coordinate geometry to two equivalent K(2), one Te(1), one Te(2), and two equivalent Se(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to one K(3), two equivalent K(1), four equivalent K(2), and one Sn(1) atom. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to one K(3), two equivalent K(1), four equivalent K(2), and one Sn(1) atom. Se(1) is bonded to one K(1), two equivalent K(2), two equivalent K(3), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SeK5Sn octahedra. The corner-sharing octahedral tilt angles range from 0-40°. is represented by the CIF card [CIF]
data_K4Sn(TeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.566
_cell_length_b   10.834
_cell_length_c   15.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1414.850
_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  0.500  0.500  0.500  1.0
  K  K1  1  0.145  0.463  0.271  1.0
  K  K2  1  0.145  0.037  0.271  1.0
  K  K3  1  0.982  0.750  0.435  1.0
  K  K4  1  0.018  0.250  0.565  1.0
  K  K5  1  0.645  0.963  0.229  1.0
  K  K6  1  0.355  0.037  0.771  1.0
  K  K7  1  0.855  0.963  0.729  1.0
  K  K8  1  0.355  0.463  0.771  1.0
  K  K9  1  0.000  0.500  0.000  1.0
  K  K10  1  0.482  0.250  0.065  1.0
  K  K11  1  0.645  0.537  0.229  1.0
  K  K12  1  0.518  0.750  0.935  1.0
  K  K13  1  0.000  0.000  0.000  1.0
  K  K14  1  0.855  0.537  0.729  1.0
  K  K15  1  0.500  0.000  0.500  1.0
  Sn  Sn16  1  0.737  0.250  0.838  1.0
  Sn  Sn17  1  0.763  0.250  0.338  1.0
  Sn  Sn18  1  0.237  0.750  0.662  1.0
  Sn  Sn19  1  0.263  0.750  0.162  1.0
  Te  Te20  1  0.564  0.750  0.666  1.0
  Te  Te21  1  0.436  0.250  0.334  1.0
  Te  Te22  1  0.373  0.750  0.335  1.0
  Te  Te23  1  0.127  0.750  0.835  1.0
  Te  Te24  1  0.064  0.250  0.834  1.0
  Te  Te25  1  0.936  0.750  0.166  1.0
  Te  Te26  1  0.627  0.250  0.665  1.0
  Te  Te27  1  0.873  0.250  0.165  1.0
  Se  Se28  1  0.856  0.445  0.416  1.0
  Se  Se29  1  0.644  0.055  0.916  1.0
  Se  Se30  1  0.356  0.945  0.084  1.0
  Se  Se31  1  0.356  0.555  0.084  1.0
  Se  Se32  1  0.144  0.555  0.584  1.0
  Se  Se33  1  0.856  0.055  0.416  1.0
  Se  Se34  1  0.144  0.945  0.584  1.0
  Se  Se35  1  0.644  0.445  0.916  1.0
[/CIF]
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The structure described by K4Sn(TeSe)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent K sites. In the first K site, K(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Se(1) atoms to form distorted edge-sharing KTe4Se2 octahedra. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Sn(1), two equivalent Te(1), two equivalent Te(2), and two equivalent Se(1) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one Te(1), one Te(2), and four equivalent Se(1) atoms. Sn(1) is bonded in a 6-coordinate geometry to two equivalent K(2), one Te(1), one Te(2), and two equivalent Se(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to one K(3), two equivalent K(1), four equivalent K(2), and one Sn(1) atom. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to one K(3), two equivalent K(1), four equivalent K(2), and one Sn(1) atom. Se(1) is bonded to one K(1), two equivalent K(2), two equivalent K(3), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SeK5Sn octahedra. The corner-sharing octahedral tilt angles range from 0-40°. is represented by the CIF card [CIF]
data_K4Sn(TeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.566
_cell_length_b   10.834
_cell_length_c   15.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1414.850
_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  0.500  0.500  0.500  1.0
  K  K1  1  0.145  0.463  0.271  1.0
  K  K2  1  0.145  0.037  0.271  1.0
  K  K3  1  0.982  0.750  0.435  1.0
  K  K4  1  0.018  0.250  0.565  1.0
  K  K5  1  0.645  0.963  0.229  1.0
  K  K6  1  0.355  0.037  0.771  1.0
  K  K7  1  0.855  0.963  0.729  1.0
  K  K8  1  0.355  0.463  0.771  1.0
  K  K9  1  0.000  0.500  0.000  1.0
  K  K10  1  0.482  0.250  0.065  1.0
  K  K11  1  0.645  0.537  0.229  1.0
  K  K12  1  0.518  0.750  0.935  1.0
  K  K13  1  0.000  0.000  0.000  1.0
  K  K14  1  0.855  0.537  0.729  1.0
  K  K15  1  0.500  0.000  0.500  1.0
  Sn  Sn16  1  0.737  0.250  0.838  1.0
  Sn  Sn17  1  0.763  0.250  0.338  1.0
  Sn  Sn18  1  0.237  0.750  0.662  1.0
  Sn  Sn19  1  0.263  0.750  0.162  1.0
  Te  Te20  1  0.564  0.750  0.666  1.0
  Te  Te21  1  0.436  0.250  0.334  1.0
  Te  Te22  1  0.373  0.750  0.335  1.0
  Te  Te23  1  0.127  0.750  0.835  1.0
  Te  Te24  1  0.064  0.250  0.834  1.0
  Te  Te25  1  0.936  0.750  0.166  1.0
  Te  Te26  1  0.627  0.250  0.665  1.0
  Te  Te27  1  0.873  0.250  0.165  1.0
  Se  Se28  1  0.856  0.445  0.416  1.0
  Se  Se29  1  0.644  0.055  0.916  1.0
  Se  Se30  1  0.356  0.945  0.084  1.0
  Se  Se31  1  0.356  0.555  0.084  1.0
  Se  Se32  1  0.144  0.555  0.584  1.0
  Se  Se33  1  0.856  0.055  0.416  1.0
  Se  Se34  1  0.144  0.945  0.584  1.0
  Se  Se35  1  0.644  0.445  0.916  1.0
[/CIF]
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