The material described by KLaSiSe4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 8-coordinate geometry to one Se(4), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. La(1) is bonded in a 7-coordinate geometry to one Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. Si(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one La(1), and one Si(1) atom. In the second Se site, Se(2) is bonded to two equivalent K(1), two equivalent La(1), and one Si(1) atom to form distorted corner-sharing SeK2La2Si square pyramids. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent La(1), and one Si(1) atom. In the fourth Se site, Se(4) is bonded in a distorted see-saw-like geometry to one K(1), two equivalent La(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLaSiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.070
_cell_length_b   6.892
_cell_length_c   9.184
_cell_angle_alpha   72.076
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   425.822
_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  0.987  0.735  0.064  1.0
  K  K1  1  0.487  0.265  0.936  1.0
  La  La2  1  0.500  0.231  0.448  1.0
  La  La3  1  0.000  0.769  0.552  1.0
  Si  Si4  1  0.470  0.787  0.317  1.0
  Si  Si5  1  0.970  0.213  0.683  1.0
  Se  Se6  1  0.469  0.592  0.158  1.0
  Se  Se7  1  0.231  0.024  0.267  1.0
  Se  Se8  1  0.737  0.985  0.281  1.0
  Se  Se9  1  0.928  0.405  0.432  1.0
  Se  Se10  1  0.428  0.595  0.568  1.0
  Se  Se11  1  0.237  0.015  0.719  1.0
  Se  Se12  1  0.731  0.976  0.733  1.0
  Se  Se13  1  0.969  0.408  0.842  1.0
[/CIF]
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The material described by KLaSiSe4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 8-coordinate geometry to one Se(4), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. La(1) is bonded in a 7-coordinate geometry to one Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. Si(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one La(1), and one Si(1) atom. In the second Se site, Se(2) is bonded to two equivalent K(1), two equivalent La(1), and one Si(1) atom to form distorted corner-sharing SeK2La2Si square pyramids. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent La(1), and one Si(1) atom. In the fourth Se site, Se(4) is bonded in a distorted see-saw-like geometry to one K(1), two equivalent La(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLaSiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.070
_cell_length_b   6.892
_cell_length_c   9.184
_cell_angle_alpha   72.076
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   425.822
_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  0.987  0.735  0.064  1.0
  K  K1  1  0.487  0.265  0.936  1.0
  La  La2  1  0.500  0.231  0.448  1.0
  La  La3  1  0.000  0.769  0.552  1.0
  Si  Si4  1  0.470  0.787  0.317  1.0
  Si  Si5  1  0.970  0.213  0.683  1.0
  Se  Se6  1  0.469  0.592  0.158  1.0
  Se  Se7  1  0.231  0.024  0.267  1.0
  Se  Se8  1  0.737  0.985  0.281  1.0
  Se  Se9  1  0.928  0.405  0.432  1.0
  Se  Se10  1  0.428  0.595  0.568  1.0
  Se  Se11  1  0.237  0.015  0.719  1.0
  Se  Se12  1  0.731  0.976  0.733  1.0
  Se  Se13  1  0.969  0.408  0.842  1.0
[/CIF]
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