The material described by KYSiS4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. Y(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent K(1), one Y(1), and one Si(1) atom to form distorted SK3YSi trigonal bipyramids that share corners with five equivalent S(2)K2Y2Si square pyramids, corners with two equivalent S(1)K3YSi trigonal bipyramids, edges with two equivalent S(2)K2Y2Si square pyramids, and edges with two equivalent S(1)K3YSi trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent K(1), two equivalent Y(1), and one Si(1) atom to form distorted SK2Y2Si square pyramids that share corners with four equivalent S(2)K2Y2Si square pyramids, corners with five equivalent S(1)K3YSi trigonal bipyramids, and edges with two equivalent S(1)K3YSi trigonal bipyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Y(1), and one Si(1) atom. In the fourth S site, S(4) is bonded in a distorted see-saw-like geometry to one K(1), two equivalent Y(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KYSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.619
_cell_length_b   6.403
_cell_length_c   8.596
_cell_angle_alpha   72.373
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.196
_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  0.978  0.731  0.065  1.0
  K  K1  1  0.478  0.269  0.935  1.0
  Y  Y2  1  0.499  0.230  0.450  1.0
  Y  Y3  1  0.999  0.770  0.550  1.0
  Si  Si4  1  0.462  0.780  0.325  1.0
  Si  Si5  1  0.962  0.220  0.675  1.0
  S  S6  1  0.463  0.584  0.169  1.0
  S  S7  1  0.230  0.020  0.278  1.0
  S  S8  1  0.727  0.976  0.298  1.0
  S  S9  1  0.909  0.420  0.433  1.0
  S  S10  1  0.409  0.580  0.567  1.0
  S  S11  1  0.227  0.024  0.702  1.0
  S  S12  1  0.730  0.980  0.722  1.0
  S  S13  1  0.963  0.416  0.831  1.0
[/CIF]
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The material described by KYSiS4 crystallizes in the monoclinic P2_1 space group. K(1) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. Y(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent K(1), one Y(1), and one Si(1) atom to form distorted SK3YSi trigonal bipyramids that share corners with five equivalent S(2)K2Y2Si square pyramids, corners with two equivalent S(1)K3YSi trigonal bipyramids, edges with two equivalent S(2)K2Y2Si square pyramids, and edges with two equivalent S(1)K3YSi trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent K(1), two equivalent Y(1), and one Si(1) atom to form distorted SK2Y2Si square pyramids that share corners with four equivalent S(2)K2Y2Si square pyramids, corners with five equivalent S(1)K3YSi trigonal bipyramids, and edges with two equivalent S(1)K3YSi trigonal bipyramids. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Y(1), and one Si(1) atom. In the fourth S site, S(4) is bonded in a distorted see-saw-like geometry to one K(1), two equivalent Y(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KYSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.619
_cell_length_b   6.403
_cell_length_c   8.596
_cell_angle_alpha   72.373
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.196
_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  0.978  0.731  0.065  1.0
  K  K1  1  0.478  0.269  0.935  1.0
  Y  Y2  1  0.499  0.230  0.450  1.0
  Y  Y3  1  0.999  0.770  0.550  1.0
  Si  Si4  1  0.462  0.780  0.325  1.0
  Si  Si5  1  0.962  0.220  0.675  1.0
  S  S6  1  0.463  0.584  0.169  1.0
  S  S7  1  0.230  0.020  0.278  1.0
  S  S8  1  0.727  0.976  0.298  1.0
  S  S9  1  0.909  0.420  0.433  1.0
  S  S10  1  0.409  0.580  0.567  1.0
  S  S11  1  0.227  0.024  0.702  1.0
  S  S12  1  0.730  0.980  0.722  1.0
  S  S13  1  0.963  0.416  0.831  1.0
[/CIF]
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