The material described by K2NbCuS2 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 5-coordinate geometry to one Cu(1) and four equivalent S(1) atoms. Nb(1) is bonded in a distorted linear geometry to two equivalent Cu(1) and two equivalent S(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Nb(1) atoms. S(1) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2NbCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   6.710
_cell_length_c   17.767
_cell_angle_alpha   86.066
_cell_angle_beta   80.737
_cell_angle_gamma   64.772
_symmetry_Int_Tables_number   1
_cell_volume   608.785
_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  0.545  0.263  0.578  1.0
  K  K1  1  0.877  0.737  0.578  1.0
  K  K2  1  0.192  0.263  0.422  1.0
  K  K3  1  0.205  0.237  0.922  1.0
  K  K4  1  0.386  0.737  0.422  1.0
  K  K5  1  0.873  0.763  0.922  1.0
  K  K6  1  0.558  0.237  0.078  1.0
  K  K7  1  0.364  0.763  0.078  1.0
  Nb  Nb8  1  0.875  0.250  0.250  1.0
  Nb  Nb9  1  0.875  0.750  0.250  1.0
  Nb  Nb10  1  0.875  0.250  0.750  1.0
  Nb  Nb11  1  0.375  0.750  0.750  1.0
  Cu  Cu12  1  0.375  0.250  0.250  1.0
  Cu  Cu13  1  0.375  0.750  0.250  1.0
  Cu  Cu14  1  0.375  0.250  0.750  1.0
  Cu  Cu15  1  0.875  0.750  0.750  1.0
  S  S16  1  0.034  0.233  0.120  1.0
  S  S17  1  0.846  0.767  0.120  1.0
  S  S18  1  0.733  0.233  0.880  1.0
  S  S19  1  0.716  0.267  0.380  1.0
  S  S20  1  0.387  0.767  0.880  1.0
  S  S21  1  0.904  0.733  0.380  1.0
  S  S22  1  0.017  0.267  0.620  1.0
  S  S23  1  0.363  0.733  0.620  1.0
[/CIF]
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The material described by K2NbCuS2 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 5-coordinate geometry to one Cu(1) and four equivalent S(1) atoms. Nb(1) is bonded in a distorted linear geometry to two equivalent Cu(1) and two equivalent S(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Nb(1) atoms. S(1) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2NbCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   6.710
_cell_length_c   17.767
_cell_angle_alpha   86.066
_cell_angle_beta   80.737
_cell_angle_gamma   64.772
_symmetry_Int_Tables_number   1
_cell_volume   608.785
_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  0.545  0.263  0.578  1.0
  K  K1  1  0.877  0.737  0.578  1.0
  K  K2  1  0.192  0.263  0.422  1.0
  K  K3  1  0.205  0.237  0.922  1.0
  K  K4  1  0.386  0.737  0.422  1.0
  K  K5  1  0.873  0.763  0.922  1.0
  K  K6  1  0.558  0.237  0.078  1.0
  K  K7  1  0.364  0.763  0.078  1.0
  Nb  Nb8  1  0.875  0.250  0.250  1.0
  Nb  Nb9  1  0.875  0.750  0.250  1.0
  Nb  Nb10  1  0.875  0.250  0.750  1.0
  Nb  Nb11  1  0.375  0.750  0.750  1.0
  Cu  Cu12  1  0.375  0.250  0.250  1.0
  Cu  Cu13  1  0.375  0.750  0.250  1.0
  Cu  Cu14  1  0.375  0.250  0.750  1.0
  Cu  Cu15  1  0.875  0.750  0.750  1.0
  S  S16  1  0.034  0.233  0.120  1.0
  S  S17  1  0.846  0.767  0.120  1.0
  S  S18  1  0.733  0.233  0.880  1.0
  S  S19  1  0.716  0.267  0.380  1.0
  S  S20  1  0.387  0.767  0.880  1.0
  S  S21  1  0.904  0.733  0.380  1.0
  S  S22  1  0.017  0.267  0.620  1.0
  S  S23  1  0.363  0.733  0.620  1.0
[/CIF]
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