The compound described by K3NaSn3Se8 crystallizes in the tetragonal P4/nbm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to eight equivalent Se(2) atoms. Na(1) is bonded in a 4-coordinate geometry to four equivalent Se(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form distorted edge-sharing SnSe4 tetrahedra. In the second Sn site, Sn(2) is bonded to four equivalent Se(1) atoms to form edge-sharing SnSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1), one Sn(1), and one Sn(2) atom to form a mixture of edge and corner-sharing SeK2Sn2 trigonal pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3NaSn3Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.328
_cell_length_b   8.328
_cell_length_c   13.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   966.465
_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  0.000  0.000  0.723  1.0
  K  K1  1  0.500  0.500  0.723  1.0
  K  K2  1  0.500  0.500  0.277  1.0
  K  K3  1  0.000  0.000  0.277  1.0
  K  K4  1  0.500  0.500  0.000  1.0
  K  K5  1  0.000  0.000  0.000  1.0
  Na  Na6  1  0.000  0.500  0.000  1.0
  Na  Na7  1  0.500  0.000  0.000  1.0
  Sn  Sn8  1  0.500  0.000  0.754  1.0
  Sn  Sn9  1  0.500  0.000  0.246  1.0
  Sn  Sn10  1  0.000  0.500  0.754  1.0
  Sn  Sn11  1  0.000  0.500  0.246  1.0
  Sn  Sn12  1  0.500  0.000  0.500  1.0
  Sn  Sn13  1  0.000  0.500  0.500  1.0
  Se  Se14  1  0.336  0.836  0.623  1.0
  Se  Se15  1  0.181  0.681  0.853  1.0
  Se  Se16  1  0.836  0.336  0.377  1.0
  Se  Se17  1  0.336  0.164  0.377  1.0
  Se  Se18  1  0.681  0.819  0.853  1.0
  Se  Se19  1  0.681  0.181  0.147  1.0
  Se  Se20  1  0.819  0.681  0.147  1.0
  Se  Se21  1  0.319  0.819  0.147  1.0
  Se  Se22  1  0.836  0.664  0.623  1.0
  Se  Se23  1  0.819  0.319  0.853  1.0
  Se  Se24  1  0.664  0.836  0.377  1.0
  Se  Se25  1  0.664  0.164  0.623  1.0
  Se  Se26  1  0.164  0.664  0.377  1.0
  Se  Se27  1  0.181  0.319  0.147  1.0
  Se  Se28  1  0.164  0.336  0.623  1.0
  Se  Se29  1  0.319  0.181  0.853  1.0
[/CIF]
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The compound described by K3NaSn3Se8 crystallizes in the tetragonal P4/nbm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to eight equivalent Se(2) atoms. Na(1) is bonded in a 4-coordinate geometry to four equivalent Se(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form distorted edge-sharing SnSe4 tetrahedra. In the second Sn site, Sn(2) is bonded to four equivalent Se(1) atoms to form edge-sharing SnSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1), one Sn(1), and one Sn(2) atom to form a mixture of edge and corner-sharing SeK2Sn2 trigonal pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), one Na(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3NaSn3Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.328
_cell_length_b   8.328
_cell_length_c   13.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   966.465
_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  0.000  0.000  0.723  1.0
  K  K1  1  0.500  0.500  0.723  1.0
  K  K2  1  0.500  0.500  0.277  1.0
  K  K3  1  0.000  0.000  0.277  1.0
  K  K4  1  0.500  0.500  0.000  1.0
  K  K5  1  0.000  0.000  0.000  1.0
  Na  Na6  1  0.000  0.500  0.000  1.0
  Na  Na7  1  0.500  0.000  0.000  1.0
  Sn  Sn8  1  0.500  0.000  0.754  1.0
  Sn  Sn9  1  0.500  0.000  0.246  1.0
  Sn  Sn10  1  0.000  0.500  0.754  1.0
  Sn  Sn11  1  0.000  0.500  0.246  1.0
  Sn  Sn12  1  0.500  0.000  0.500  1.0
  Sn  Sn13  1  0.000  0.500  0.500  1.0
  Se  Se14  1  0.336  0.836  0.623  1.0
  Se  Se15  1  0.181  0.681  0.853  1.0
  Se  Se16  1  0.836  0.336  0.377  1.0
  Se  Se17  1  0.336  0.164  0.377  1.0
  Se  Se18  1  0.681  0.819  0.853  1.0
  Se  Se19  1  0.681  0.181  0.147  1.0
  Se  Se20  1  0.819  0.681  0.147  1.0
  Se  Se21  1  0.319  0.819  0.147  1.0
  Se  Se22  1  0.836  0.664  0.623  1.0
  Se  Se23  1  0.819  0.319  0.853  1.0
  Se  Se24  1  0.664  0.836  0.377  1.0
  Se  Se25  1  0.664  0.164  0.623  1.0
  Se  Se26  1  0.164  0.664  0.377  1.0
  Se  Se27  1  0.181  0.319  0.147  1.0
  Se  Se28  1  0.164  0.336  0.623  1.0
  Se  Se29  1  0.319  0.181  0.853  1.0
[/CIF]
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