The material structure described by CsEr2Cu3S5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Er(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form ErS6 octahedra that share  a cornercorner with one Er(1)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with four equivalent Er(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Er(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with three equivalent Er(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-58°. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cs(1), three equivalent Er(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SCsEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Er(1), one Cu(2), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Er(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_CsEr2Cu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.298
_cell_length_b   7.298
_cell_length_c   16.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.633
_symmetry_Int_Tables_number   1
_cell_volume   463.039
_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  0.936  0.064  0.250  1.0
  Cs  Cs1  1  0.064  0.936  0.750  1.0
  Er  Er2  1  0.192  0.808  0.408  1.0
  Er  Er3  1  0.192  0.808  0.092  1.0
  Er  Er4  1  0.808  0.192  0.592  1.0
  Er  Er5  1  0.808  0.192  0.908  1.0
  Cu  Cu6  1  0.584  0.416  0.536  1.0
  Cu  Cu7  1  0.584  0.416  0.964  1.0
  Cu  Cu8  1  0.416  0.584  0.036  1.0
  Cu  Cu9  1  0.344  0.656  0.750  1.0
  Cu  Cu10  1  0.656  0.344  0.250  1.0
  Cu  Cu11  1  0.416  0.584  0.464  1.0
  S  S12  1  0.830  0.170  0.068  1.0
  S  S13  1  0.437  0.563  0.892  1.0
  S  S14  1  0.437  0.563  0.608  1.0
  S  S15  1  0.563  0.437  0.392  1.0
  S  S16  1  0.232  0.768  0.250  1.0
  S  S17  1  0.768  0.232  0.750  1.0
  S  S18  1  0.563  0.437  0.108  1.0
  S  S19  1  0.170  0.830  0.932  1.0
  S  S20  1  0.170  0.830  0.568  1.0
  S  S21  1  0.830  0.170  0.432  1.0
[/CIF]
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The material structure described by CsEr2Cu3S5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Er(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form ErS6 octahedra that share  a cornercorner with one Er(1)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with four equivalent Er(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Er(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with three equivalent Er(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-58°. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cs(1), three equivalent Er(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SCsEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Er(1), one Cu(2), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Er(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_CsEr2Cu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.298
_cell_length_b   7.298
_cell_length_c   16.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.633
_symmetry_Int_Tables_number   1
_cell_volume   463.039
_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  0.936  0.064  0.250  1.0
  Cs  Cs1  1  0.064  0.936  0.750  1.0
  Er  Er2  1  0.192  0.808  0.408  1.0
  Er  Er3  1  0.192  0.808  0.092  1.0
  Er  Er4  1  0.808  0.192  0.592  1.0
  Er  Er5  1  0.808  0.192  0.908  1.0
  Cu  Cu6  1  0.584  0.416  0.536  1.0
  Cu  Cu7  1  0.584  0.416  0.964  1.0
  Cu  Cu8  1  0.416  0.584  0.036  1.0
  Cu  Cu9  1  0.344  0.656  0.750  1.0
  Cu  Cu10  1  0.656  0.344  0.250  1.0
  Cu  Cu11  1  0.416  0.584  0.464  1.0
  S  S12  1  0.830  0.170  0.068  1.0
  S  S13  1  0.437  0.563  0.892  1.0
  S  S14  1  0.437  0.563  0.608  1.0
  S  S15  1  0.563  0.437  0.392  1.0
  S  S16  1  0.232  0.768  0.250  1.0
  S  S17  1  0.768  0.232  0.750  1.0
  S  S18  1  0.563  0.437  0.108  1.0
  S  S19  1  0.170  0.830  0.932  1.0
  S  S20  1  0.170  0.830  0.568  1.0
  S  S21  1  0.830  0.170  0.432  1.0
[/CIF]
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