The material structure described by K2UCu3S5 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. U(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form US6 octahedra that share corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent U(1)S6 octahedra, and edges with four equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, 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 U(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Cu(2)S4 tetrahedra, edges with two equivalent U(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(1), one U(1), one Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded to three equivalent K(1), two equivalent U(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SK3U2Cu octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded in a 8-coordinate geometry to four equivalent K(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_K2UCu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.269
_cell_length_b   7.269
_cell_length_c   17.619
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.526
_symmetry_Int_Tables_number   1
_cell_volume   486.126
_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  0.764  0.236  0.134  1.0
  K  K1  1  0.236  0.764  0.866  1.0
  K  K2  1  0.236  0.764  0.634  1.0
  K  K3  1  0.764  0.236  0.366  1.0
  U  U4  1  0.500  0.500  0.000  1.0
  U  U5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.447  0.553  0.750  1.0
  Cu  Cu7  1  0.044  0.956  0.144  1.0
  Cu  Cu8  1  0.956  0.044  0.644  1.0
  Cu  Cu9  1  0.956  0.044  0.856  1.0
  Cu  Cu10  1  0.553  0.447  0.250  1.0
  Cu  Cu11  1  0.044  0.956  0.356  1.0
  S  S12  1  0.552  0.448  0.858  1.0
  S  S13  1  0.448  0.552  0.358  1.0
  S  S14  1  0.875  0.125  0.970  1.0
  S  S15  1  0.448  0.552  0.142  1.0
  S  S16  1  0.125  0.875  0.470  1.0
  S  S17  1  0.875  0.125  0.530  1.0
  S  S18  1  0.146  0.854  0.250  1.0
  S  S19  1  0.854  0.146  0.750  1.0
  S  S20  1  0.125  0.875  0.030  1.0
  S  S21  1  0.552  0.448  0.642  1.0
[/CIF]
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The material structure described by K2UCu3S5 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. U(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form US6 octahedra that share corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent U(1)S6 octahedra, and edges with four equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, 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 U(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Cu(2)S4 tetrahedra, edges with two equivalent U(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(1), one U(1), one Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded to three equivalent K(1), two equivalent U(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SK3U2Cu octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(3) is bonded in a 8-coordinate geometry to four equivalent K(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_K2UCu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.269
_cell_length_b   7.269
_cell_length_c   17.619
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.526
_symmetry_Int_Tables_number   1
_cell_volume   486.126
_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  0.764  0.236  0.134  1.0
  K  K1  1  0.236  0.764  0.866  1.0
  K  K2  1  0.236  0.764  0.634  1.0
  K  K3  1  0.764  0.236  0.366  1.0
  U  U4  1  0.500  0.500  0.000  1.0
  U  U5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.447  0.553  0.750  1.0
  Cu  Cu7  1  0.044  0.956  0.144  1.0
  Cu  Cu8  1  0.956  0.044  0.644  1.0
  Cu  Cu9  1  0.956  0.044  0.856  1.0
  Cu  Cu10  1  0.553  0.447  0.250  1.0
  Cu  Cu11  1  0.044  0.956  0.356  1.0
  S  S12  1  0.552  0.448  0.858  1.0
  S  S13  1  0.448  0.552  0.358  1.0
  S  S14  1  0.875  0.125  0.970  1.0
  S  S15  1  0.448  0.552  0.142  1.0
  S  S16  1  0.125  0.875  0.470  1.0
  S  S17  1  0.875  0.125  0.530  1.0
  S  S18  1  0.146  0.854  0.250  1.0
  S  S19  1  0.854  0.146  0.750  1.0
  S  S20  1  0.125  0.875  0.030  1.0
  S  S21  1  0.552  0.448  0.642  1.0
[/CIF]
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