The crystal structure described by KCu2SbS3 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(5), two equivalent S(4), and two equivalent S(6) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(2), one S(4), one S(6), two equivalent S(1), and two equivalent S(5) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Sb(2), one S(1), one S(5), and one S(6) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Sb(1), one S(2), one S(3), and one S(4) atom. In the third Cu site, Cu(3) is bonded to one S(4), one S(6), and two equivalent S(3) atoms to form edge-sharing CuS4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one S(1), one S(5), and two equivalent S(2) atoms to form distorted edge-sharing CuS4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one Cu(2), one S(4), one S(5), and one S(6) atom. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to one Cu(1), one S(1), one S(2), and one S(3) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Cu(1), one Cu(4), and one Sb(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one K(2), one Cu(2), two equivalent Cu(4), and one Sb(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one K(1), one Cu(2), two equivalent Cu(3), and one Sb(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Cu(2), one Cu(3), and one Sb(1) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Cu(1), one Cu(4), and one Sb(1) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Cu(1), one Cu(3), and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCu2SbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   9.190
_cell_length_c   10.532
_cell_angle_alpha   90.714
_cell_angle_beta   91.024
_cell_angle_gamma   91.203
_symmetry_Int_Tables_number   1
_cell_volume   622.738
_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  0.800  0.569  0.130  1.0
  K  K1  1  0.200  0.431  0.870  1.0
  K  K2  1  0.305  0.574  0.368  1.0
  K  K3  1  0.695  0.426  0.632  1.0
  Cu  Cu4  1  0.983  0.262  0.361  1.0
  Cu  Cu5  1  0.017  0.738  0.639  1.0
  Cu  Cu6  1  0.500  0.886  0.169  1.0
  Cu  Cu7  1  0.500  0.114  0.831  1.0
  Cu  Cu8  1  0.077  0.844  0.962  1.0
  Cu  Cu9  1  0.923  0.156  0.038  1.0
  Cu  Cu10  1  0.425  0.161  0.454  1.0
  Cu  Cu11  1  0.575  0.839  0.546  1.0
  Sb  Sb12  1  0.463  0.181  0.148  1.0
  Sb  Sb13  1  0.537  0.819  0.852  1.0
  Sb  Sb14  1  0.972  0.956  0.353  1.0
  Sb  Sb15  1  0.028  0.044  0.647  1.0
  S  S16  1  0.844  0.717  0.446  1.0
  S  S17  1  0.156  0.283  0.554  1.0
  S  S18  1  0.361  0.925  0.364  1.0
  S  S19  1  0.639  0.075  0.636  1.0
  S  S20  1  0.852  0.924  0.127  1.0
  S  S21  1  0.148  0.076  0.873  1.0
  S  S22  1  0.647  0.290  0.960  1.0
  S  S23  1  0.353  0.710  0.040  1.0
  S  S24  1  0.636  0.311  0.335  1.0
  S  S25  1  0.364  0.689  0.665  1.0
  S  S26  1  0.128  0.313  0.169  1.0
  S  S27  1  0.872  0.687  0.831  1.0
[/CIF]
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The crystal structure described by KCu2SbS3 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(5), two equivalent S(4), and two equivalent S(6) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(2), one S(4), one S(6), two equivalent S(1), and two equivalent S(5) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Sb(2), one S(1), one S(5), and one S(6) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Sb(1), one S(2), one S(3), and one S(4) atom. In the third Cu site, Cu(3) is bonded to one S(4), one S(6), and two equivalent S(3) atoms to form edge-sharing CuS4 tetrahedra. In the fourth Cu site, Cu(4) is bonded to one S(1), one S(5), and two equivalent S(2) atoms to form distorted edge-sharing CuS4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one Cu(2), one S(4), one S(5), and one S(6) atom. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to one Cu(1), one S(1), one S(2), and one S(3) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Cu(1), one Cu(4), and one Sb(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one K(2), one Cu(2), two equivalent Cu(4), and one Sb(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one K(1), one Cu(2), two equivalent Cu(3), and one Sb(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Cu(2), one Cu(3), and one Sb(1) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), one Cu(1), one Cu(4), and one Sb(1) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Cu(1), one Cu(3), and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCu2SbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.437
_cell_length_b   9.190
_cell_length_c   10.532
_cell_angle_alpha   90.714
_cell_angle_beta   91.024
_cell_angle_gamma   91.203
_symmetry_Int_Tables_number   1
_cell_volume   622.738
_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  0.800  0.569  0.130  1.0
  K  K1  1  0.200  0.431  0.870  1.0
  K  K2  1  0.305  0.574  0.368  1.0
  K  K3  1  0.695  0.426  0.632  1.0
  Cu  Cu4  1  0.983  0.262  0.361  1.0
  Cu  Cu5  1  0.017  0.738  0.639  1.0
  Cu  Cu6  1  0.500  0.886  0.169  1.0
  Cu  Cu7  1  0.500  0.114  0.831  1.0
  Cu  Cu8  1  0.077  0.844  0.962  1.0
  Cu  Cu9  1  0.923  0.156  0.038  1.0
  Cu  Cu10  1  0.425  0.161  0.454  1.0
  Cu  Cu11  1  0.575  0.839  0.546  1.0
  Sb  Sb12  1  0.463  0.181  0.148  1.0
  Sb  Sb13  1  0.537  0.819  0.852  1.0
  Sb  Sb14  1  0.972  0.956  0.353  1.0
  Sb  Sb15  1  0.028  0.044  0.647  1.0
  S  S16  1  0.844  0.717  0.446  1.0
  S  S17  1  0.156  0.283  0.554  1.0
  S  S18  1  0.361  0.925  0.364  1.0
  S  S19  1  0.639  0.075  0.636  1.0
  S  S20  1  0.852  0.924  0.127  1.0
  S  S21  1  0.148  0.076  0.873  1.0
  S  S22  1  0.647  0.290  0.960  1.0
  S  S23  1  0.353  0.710  0.040  1.0
  S  S24  1  0.636  0.311  0.335  1.0
  S  S25  1  0.364  0.689  0.665  1.0
  S  S26  1  0.128  0.313  0.169  1.0
  S  S27  1  0.872  0.687  0.831  1.0
[/CIF]
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