The material structure described by KGd2CuS4 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(1) atoms. Gd(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form GdS6 octahedra that share corners with three equivalent Gd(1)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, edges with five equivalent Gd(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-37°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Gd(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Gd(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(1), three equivalent Gd(1), and one Cu(1) atom to form a mixture of distorted edge, corner, and face-sharing SK2Gd3Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the second S site, S(2) is bonded in a square co-planar geometry to four equivalent Gd(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_KGd2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.121
_cell_length_b   7.121
_cell_length_c   13.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.383
_symmetry_Int_Tables_number   1
_cell_volume   377.510
_cell_formula_units_Z   2
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  0.392  0.608  0.250  1.0
  K  K1  1  0.608  0.392  0.750  1.0
  Gd  Gd2  1  0.866  0.134  0.938  1.0
  Gd  Gd3  1  0.134  0.866  0.062  1.0
  Gd  Gd4  1  0.134  0.866  0.438  1.0
  Gd  Gd5  1  0.866  0.134  0.562  1.0
  Cu  Cu6  1  0.663  0.337  0.250  1.0
  Cu  Cu7  1  0.337  0.663  0.750  1.0
  S  S8  1  0.762  0.238  0.388  1.0
  S  S9  1  0.238  0.762  0.612  1.0
  S  S10  1  0.500  0.500  0.000  1.0
  S  S11  1  0.500  0.500  0.500  1.0
  S  S12  1  0.762  0.238  0.112  1.0
  S  S13  1  0.238  0.762  0.888  1.0
  S  S14  1  0.929  0.071  0.750  1.0
  S  S15  1  0.071  0.929  0.250  1.0
[/CIF]
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The material structure described by KGd2CuS4 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(1) atoms. Gd(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form GdS6 octahedra that share corners with three equivalent Gd(1)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, edges with five equivalent Gd(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 0-37°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Gd(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Gd(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(1), three equivalent Gd(1), and one Cu(1) atom to form a mixture of distorted edge, corner, and face-sharing SK2Gd3Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the second S site, S(2) is bonded in a square co-planar geometry to four equivalent Gd(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Gd(1), and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_KGd2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.121
_cell_length_b   7.121
_cell_length_c   13.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.383
_symmetry_Int_Tables_number   1
_cell_volume   377.510
_cell_formula_units_Z   2
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  0.392  0.608  0.250  1.0
  K  K1  1  0.608  0.392  0.750  1.0
  Gd  Gd2  1  0.866  0.134  0.938  1.0
  Gd  Gd3  1  0.134  0.866  0.062  1.0
  Gd  Gd4  1  0.134  0.866  0.438  1.0
  Gd  Gd5  1  0.866  0.134  0.562  1.0
  Cu  Cu6  1  0.663  0.337  0.250  1.0
  Cu  Cu7  1  0.337  0.663  0.750  1.0
  S  S8  1  0.762  0.238  0.388  1.0
  S  S9  1  0.238  0.762  0.612  1.0
  S  S10  1  0.500  0.500  0.000  1.0
  S  S11  1  0.500  0.500  0.500  1.0
  S  S12  1  0.762  0.238  0.112  1.0
  S  S13  1  0.238  0.762  0.888  1.0
  S  S14  1  0.929  0.071  0.750  1.0
  S  S15  1  0.071  0.929  0.250  1.0
[/CIF]
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