The material structure described by ErCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. Er(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ErS6 octahedra that share corners with four equivalent Er(1)S6 octahedra, corners with six 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 range from 51-52°. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Er(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with three equivalent Er(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Er(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Er(1) and three equivalent Cu(1) atoms to form distorted edge-sharing SEr3Cu3 octahedra. is represented by the CIF file [CIF]
data_ErCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.907
_cell_length_b   6.210
_cell_length_c   13.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.673
_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
  Er  Er0  1  0.253  0.252  0.134  1.0
  Er  Er1  1  0.747  0.752  0.366  1.0
  Er  Er2  1  0.247  0.748  0.634  1.0
  Er  Er3  1  0.753  0.248  0.866  1.0
  Cu  Cu4  1  0.256  0.874  0.957  1.0
  Cu  Cu5  1  0.756  0.626  0.043  1.0
  Cu  Cu6  1  0.744  0.374  0.543  1.0
  Cu  Cu7  1  0.244  0.126  0.457  1.0
  S  S8  1  0.748  0.508  0.704  1.0
  S  S9  1  0.752  0.492  0.204  1.0
  S  S10  1  0.248  0.992  0.296  1.0
  S  S11  1  0.253  0.494  0.960  1.0
  S  S12  1  0.747  0.994  0.540  1.0
  S  S13  1  0.753  0.006  0.040  1.0
  S  S14  1  0.247  0.506  0.460  1.0
  S  S15  1  0.252  0.008  0.796  1.0
[/CIF]
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The material structure described by ErCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. Er(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ErS6 octahedra that share corners with four equivalent Er(1)S6 octahedra, corners with six 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 range from 51-52°. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Er(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with three equivalent Er(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Er(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Er(1) and three equivalent Cu(1) atoms to form distorted edge-sharing SEr3Cu3 octahedra. is represented by the CIF file [CIF]
data_ErCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.907
_cell_length_b   6.210
_cell_length_c   13.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.673
_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
  Er  Er0  1  0.253  0.252  0.134  1.0
  Er  Er1  1  0.747  0.752  0.366  1.0
  Er  Er2  1  0.247  0.748  0.634  1.0
  Er  Er3  1  0.753  0.248  0.866  1.0
  Cu  Cu4  1  0.256  0.874  0.957  1.0
  Cu  Cu5  1  0.756  0.626  0.043  1.0
  Cu  Cu6  1  0.744  0.374  0.543  1.0
  Cu  Cu7  1  0.244  0.126  0.457  1.0
  S  S8  1  0.748  0.508  0.704  1.0
  S  S9  1  0.752  0.492  0.204  1.0
  S  S10  1  0.248  0.992  0.296  1.0
  S  S11  1  0.253  0.494  0.960  1.0
  S  S12  1  0.747  0.994  0.540  1.0
  S  S13  1  0.753  0.006  0.040  1.0
  S  S14  1  0.247  0.506  0.460  1.0
  S  S15  1  0.252  0.008  0.796  1.0
[/CIF]
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