The material structure described by K3MgSbS4 crystallizes in the orthorhombic Fmm2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one Sb(1) and two equivalent S(2) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. Mg(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(2) atoms. Sb(1) is bonded in a 5-coordinate geometry to one K(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(2), one Mg(1), and one Sb(1) atom. In the second S site, S(2) is bonded to one K(1), two equivalent K(2), one Mg(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing SK3MgSb square pyramids. is represented by the CIF card [CIF]
data_K3MgSbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.081
_cell_length_b   8.114
_cell_length_c   8.114
_cell_angle_alpha   98.354
_cell_angle_beta   119.317
_cell_angle_gamma   119.317
_symmetry_Int_Tables_number   1
_cell_volume   305.596
_cell_formula_units_Z   1
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  0.364  0.364  1.0
  K  K1  1  0.500  0.073  0.573  1.0
  K  K2  1  0.500  0.573  0.073  1.0
  Mg  Mg3  1  0.000  0.724  0.724  1.0
  Sb  Sb4  1  0.000  0.034  0.034  1.0
  S  S5  1  0.000  0.037  0.730  1.0
  S  S6  1  0.000  0.730  0.037  1.0
  S  S7  1  0.419  0.798  0.798  1.0
  S  S8  1  0.581  0.379  0.379  1.0
[/CIF]
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The material structure described by K3MgSbS4 crystallizes in the orthorhombic Fmm2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one Sb(1) and two equivalent S(2) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. Mg(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(2) atoms. Sb(1) is bonded in a 5-coordinate geometry to one K(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(2), one Mg(1), and one Sb(1) atom. In the second S site, S(2) is bonded to one K(1), two equivalent K(2), one Mg(1), and one Sb(1) atom to form a mixture of distorted corner and edge-sharing SK3MgSb square pyramids. is represented by the CIF card [CIF]
data_K3MgSbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.081
_cell_length_b   8.114
_cell_length_c   8.114
_cell_angle_alpha   98.354
_cell_angle_beta   119.317
_cell_angle_gamma   119.317
_symmetry_Int_Tables_number   1
_cell_volume   305.596
_cell_formula_units_Z   1
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  0.364  0.364  1.0
  K  K1  1  0.500  0.073  0.573  1.0
  K  K2  1  0.500  0.573  0.073  1.0
  Mg  Mg3  1  0.000  0.724  0.724  1.0
  Sb  Sb4  1  0.000  0.034  0.034  1.0
  S  S5  1  0.000  0.037  0.730  1.0
  S  S6  1  0.000  0.730  0.037  1.0
  S  S7  1  0.419  0.798  0.798  1.0
  S  S8  1  0.581  0.379  0.379  1.0
[/CIF]
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