The structure described by CsDy2Cu3S5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Dy(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(3) atoms to form DyS6 octahedra that share  a cornercorner with one Dy(1)S6 octahedra, corners with four equivalent Cu(2)S4 tetrahedra, edges with four equivalent Dy(1)S6 octahedra, and edges with three equivalent Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Dy(1)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with three equivalent Dy(1)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-58°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Dy(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Dy(1), one Cu(1), and two equivalent Cu(2) atoms. In the third S site, S(3) is bonded to one Cs(1), three equivalent Dy(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing SCsDy3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsDy2Cu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.319
_cell_length_b   7.319
_cell_length_c   16.887
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.457
_symmetry_Int_Tables_number   1
_cell_volume   473.169
_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
  Cs  Cs0  1  0.065  0.935  0.250  1.0
  Cs  Cs1  1  0.935  0.065  0.750  1.0
  Dy  Dy2  1  0.808  0.192  0.091  1.0
  Dy  Dy3  1  0.192  0.808  0.909  1.0
  Dy  Dy4  1  0.808  0.192  0.409  1.0
  Dy  Dy5  1  0.192  0.808  0.591  1.0
  Cu  Cu6  1  0.343  0.657  0.250  1.0
  Cu  Cu7  1  0.657  0.343  0.750  1.0
  Cu  Cu8  1  0.584  0.416  0.464  1.0
  Cu  Cu9  1  0.416  0.584  0.536  1.0
  Cu  Cu10  1  0.584  0.416  0.036  1.0
  Cu  Cu11  1  0.416  0.584  0.964  1.0
  S  S12  1  0.771  0.229  0.250  1.0
  S  S13  1  0.229  0.771  0.750  1.0
  S  S14  1  0.562  0.438  0.893  1.0
  S  S15  1  0.438  0.562  0.107  1.0
  S  S16  1  0.562  0.438  0.607  1.0
  S  S17  1  0.438  0.562  0.393  1.0
  S  S18  1  0.830  0.170  0.932  1.0
  S  S19  1  0.170  0.830  0.068  1.0
  S  S20  1  0.830  0.170  0.568  1.0
  S  S21  1  0.170  0.830  0.432  1.0
[/CIF]
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The structure described by CsDy2Cu3S5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cu(1), two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Dy(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(3) atoms to form DyS6 octahedra that share  a cornercorner with one Dy(1)S6 octahedra, corners with four equivalent Cu(2)S4 tetrahedra, edges with four equivalent Dy(1)S6 octahedra, and edges with three equivalent Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent S(1), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with four equivalent Dy(1)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with three equivalent Dy(1)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-58°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Dy(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Dy(1), one Cu(1), and two equivalent Cu(2) atoms. In the third S site, S(3) is bonded to one Cs(1), three equivalent Dy(1), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing SCsDy3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsDy2Cu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.319
_cell_length_b   7.319
_cell_length_c   16.887
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.457
_symmetry_Int_Tables_number   1
_cell_volume   473.169
_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
  Cs  Cs0  1  0.065  0.935  0.250  1.0
  Cs  Cs1  1  0.935  0.065  0.750  1.0
  Dy  Dy2  1  0.808  0.192  0.091  1.0
  Dy  Dy3  1  0.192  0.808  0.909  1.0
  Dy  Dy4  1  0.808  0.192  0.409  1.0
  Dy  Dy5  1  0.192  0.808  0.591  1.0
  Cu  Cu6  1  0.343  0.657  0.250  1.0
  Cu  Cu7  1  0.657  0.343  0.750  1.0
  Cu  Cu8  1  0.584  0.416  0.464  1.0
  Cu  Cu9  1  0.416  0.584  0.536  1.0
  Cu  Cu10  1  0.584  0.416  0.036  1.0
  Cu  Cu11  1  0.416  0.584  0.964  1.0
  S  S12  1  0.771  0.229  0.250  1.0
  S  S13  1  0.229  0.771  0.750  1.0
  S  S14  1  0.562  0.438  0.893  1.0
  S  S15  1  0.438  0.562  0.107  1.0
  S  S16  1  0.562  0.438  0.607  1.0
  S  S17  1  0.438  0.562  0.393  1.0
  S  S18  1  0.830  0.170  0.932  1.0
  S  S19  1  0.170  0.830  0.068  1.0
  S  S20  1  0.830  0.170  0.568  1.0
  S  S21  1  0.170  0.830  0.432  1.0
[/CIF]
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