The crystal structure described by KCuCl3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 5-coordinate geometry to two equivalent Cl(2) and three equivalent Cl(3) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to one Cl(2), one Cl(3), and two equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent K(1) and one Cu(1) atom. In the third Cl site, Cl(3) is bonded to three equivalent K(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ClK3Cu tetrahedra. is represented by the CIF file [CIF]
data_KCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.372
_cell_length_b   4.758
_cell_length_c   9.831
_cell_angle_alpha   89.243
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   672.185
_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  0.150  0.757  0.537  1.0
  K  K1  1  0.650  0.243  0.963  1.0
  K  K2  1  0.850  0.243  0.463  1.0
  K  K3  1  0.350  0.757  0.037  1.0
  Cu  Cu4  1  0.540  0.358  0.351  1.0
  Cu  Cu5  1  0.960  0.358  0.851  1.0
  Cu  Cu6  1  0.040  0.642  0.149  1.0
  Cu  Cu7  1  0.460  0.642  0.649  1.0
  Cl  Cl8  1  0.903  0.472  0.061  1.0
  Cl  Cl9  1  0.403  0.528  0.439  1.0
  Cl  Cl10  1  0.680  0.221  0.278  1.0
  Cl  Cl11  1  0.470  0.259  0.152  1.0
  Cl  Cl12  1  0.530  0.741  0.848  1.0
  Cl  Cl13  1  0.820  0.221  0.778  1.0
  Cl  Cl14  1  0.097  0.528  0.939  1.0
  Cl  Cl15  1  0.030  0.259  0.652  1.0
  Cl  Cl16  1  0.180  0.779  0.222  1.0
  Cl  Cl17  1  0.597  0.472  0.561  1.0
  Cl  Cl18  1  0.320  0.779  0.722  1.0
  Cl  Cl19  1  0.970  0.741  0.348  1.0
[/CIF]
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The crystal structure described by KCuCl3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 5-coordinate geometry to two equivalent Cl(2) and three equivalent Cl(3) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to one Cl(2), one Cl(3), and two equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent K(1) and one Cu(1) atom. In the third Cl site, Cl(3) is bonded to three equivalent K(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ClK3Cu tetrahedra. is represented by the CIF file [CIF]
data_KCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.372
_cell_length_b   4.758
_cell_length_c   9.831
_cell_angle_alpha   89.243
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   672.185
_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  0.150  0.757  0.537  1.0
  K  K1  1  0.650  0.243  0.963  1.0
  K  K2  1  0.850  0.243  0.463  1.0
  K  K3  1  0.350  0.757  0.037  1.0
  Cu  Cu4  1  0.540  0.358  0.351  1.0
  Cu  Cu5  1  0.960  0.358  0.851  1.0
  Cu  Cu6  1  0.040  0.642  0.149  1.0
  Cu  Cu7  1  0.460  0.642  0.649  1.0
  Cl  Cl8  1  0.903  0.472  0.061  1.0
  Cl  Cl9  1  0.403  0.528  0.439  1.0
  Cl  Cl10  1  0.680  0.221  0.278  1.0
  Cl  Cl11  1  0.470  0.259  0.152  1.0
  Cl  Cl12  1  0.530  0.741  0.848  1.0
  Cl  Cl13  1  0.820  0.221  0.778  1.0
  Cl  Cl14  1  0.097  0.528  0.939  1.0
  Cl  Cl15  1  0.030  0.259  0.652  1.0
  Cl  Cl16  1  0.180  0.779  0.222  1.0
  Cl  Cl17  1  0.597  0.472  0.561  1.0
  Cl  Cl18  1  0.320  0.779  0.722  1.0
  Cl  Cl19  1  0.970  0.741  0.348  1.0
[/CIF]
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