The material structure described by KYbSiS4 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(3) atoms. Yb(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent K(1), one Yb(1), and one Si(1) atom to form a mixture of corner and edge-sharing SK3YbSi trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Yb(1) and one Si(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent K(1), two equivalent Yb(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KYbSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.625
_cell_length_b   6.826
_cell_length_c   9.005
_cell_angle_alpha   75.493
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   334.702
_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  0.250  0.741  0.043  1.0
  K  K1  1  0.750  0.259  0.957  1.0
  Yb  Yb2  1  0.250  0.749  0.556  1.0
  Yb  Yb3  1  0.750  0.251  0.444  1.0
  Si  Si4  1  0.750  0.753  0.326  1.0
  Si  Si5  1  0.250  0.247  0.674  1.0
  S  S6  1  0.750  0.568  0.176  1.0
  S  S7  1  0.250  0.432  0.824  1.0
  S  S8  1  0.250  0.392  0.441  1.0
  S  S9  1  0.750  0.608  0.559  1.0
  S  S10  1  0.010  0.994  0.279  1.0
  S  S11  1  0.510  0.006  0.721  1.0
  S  S12  1  0.490  0.994  0.279  1.0
  S  S13  1  0.990  0.006  0.721  1.0
[/CIF]
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The material structure described by KYbSiS4 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(3) atoms. Yb(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent K(1), one Yb(1), and one Si(1) atom to form a mixture of corner and edge-sharing SK3YbSi trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Yb(1) and one Si(1) atom. In the third S site, S(3) is bonded in a 1-coordinate geometry to two equivalent K(1), two equivalent Yb(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KYbSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.625
_cell_length_b   6.826
_cell_length_c   9.005
_cell_angle_alpha   75.493
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   334.702
_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  0.250  0.741  0.043  1.0
  K  K1  1  0.750  0.259  0.957  1.0
  Yb  Yb2  1  0.250  0.749  0.556  1.0
  Yb  Yb3  1  0.750  0.251  0.444  1.0
  Si  Si4  1  0.750  0.753  0.326  1.0
  Si  Si5  1  0.250  0.247  0.674  1.0
  S  S6  1  0.750  0.568  0.176  1.0
  S  S7  1  0.250  0.432  0.824  1.0
  S  S8  1  0.250  0.392  0.441  1.0
  S  S9  1  0.750  0.608  0.559  1.0
  S  S10  1  0.010  0.994  0.279  1.0
  S  S11  1  0.510  0.006  0.721  1.0
  S  S12  1  0.490  0.994  0.279  1.0
  S  S13  1  0.990  0.006  0.721  1.0
[/CIF]
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