The material described by KCuS crystallizes in the orthorhombic Pna2_1 space group. K(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing KS4 tetrahedra. Cu(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_KCuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   6.189
_cell_length_c   10.723
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.602
_cell_formula_units_Z   4
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  0.247  0.524  0.846  1.0
  K  K1  1  0.747  0.024  0.654  1.0
  K  K2  1  0.247  0.976  0.346  1.0
  K  K3  1  0.747  0.476  0.154  1.0
  Cu  Cu4  1  0.999  0.000  1.000  1.0
  Cu  Cu5  1  0.999  0.500  0.500  1.0
  Cu  Cu6  1  0.499  0.500  0.500  1.0
  Cu  Cu7  1  0.499  1.000  0.000  1.0
  S  S8  1  0.249  0.224  0.088  1.0
  S  S9  1  0.249  0.276  0.588  1.0
  S  S10  1  0.749  0.776  0.912  1.0
  S  S11  1  0.749  0.724  0.412  1.0
[/CIF]
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The material described by KCuS crystallizes in the orthorhombic Pna2_1 space group. K(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing KS4 tetrahedra. Cu(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to four equivalent K(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SK4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_KCuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   6.189
_cell_length_c   10.723
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.602
_cell_formula_units_Z   4
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  0.247  0.524  0.846  1.0
  K  K1  1  0.747  0.024  0.654  1.0
  K  K2  1  0.247  0.976  0.346  1.0
  K  K3  1  0.747  0.476  0.154  1.0
  Cu  Cu4  1  0.999  0.000  1.000  1.0
  Cu  Cu5  1  0.999  0.500  0.500  1.0
  Cu  Cu6  1  0.499  0.500  0.500  1.0
  Cu  Cu7  1  0.499  1.000  0.000  1.0
  S  S8  1  0.249  0.224  0.088  1.0
  S  S9  1  0.249  0.276  0.588  1.0
  S  S10  1  0.749  0.776  0.912  1.0
  S  S11  1  0.749  0.724  0.412  1.0
[/CIF]
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