The structure described by ErCuS2 is Ilmenite-like structured and 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 a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. Cu(1) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(2) atoms. 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 Crystallographic Information File (CIF) [CIF]
data_ErCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.962
_cell_length_b   6.243
_cell_length_c   13.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   329.774
_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  0.227  0.250  0.134  1.0
  Er  Er1  1  0.773  0.750  0.366  1.0
  Er  Er2  1  0.273  0.750  0.634  1.0
  Er  Er3  1  0.727  0.250  0.866  1.0
  Cu  Cu4  1  0.298  0.852  0.946  1.0
  Cu  Cu5  1  0.798  0.648  0.054  1.0
  Cu  Cu6  1  0.702  0.352  0.554  1.0
  Cu  Cu7  1  0.202  0.148  0.446  1.0
  S  S8  1  0.770  0.512  0.706  1.0
  S  S9  1  0.730  0.488  0.206  1.0
  S  S10  1  0.270  0.988  0.294  1.0
  S  S11  1  0.229  0.488  0.960  1.0
  S  S12  1  0.771  0.988  0.540  1.0
  S  S13  1  0.729  0.012  0.040  1.0
  S  S14  1  0.271  0.512  0.460  1.0
  S  S15  1  0.230  0.012  0.794  1.0
[/CIF]
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The structure described by ErCuS2 is Ilmenite-like structured and 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 a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. Cu(1) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(2) atoms. 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 Crystallographic Information File (CIF) [CIF]
data_ErCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.962
_cell_length_b   6.243
_cell_length_c   13.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   329.774
_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  0.227  0.250  0.134  1.0
  Er  Er1  1  0.773  0.750  0.366  1.0
  Er  Er2  1  0.273  0.750  0.634  1.0
  Er  Er3  1  0.727  0.250  0.866  1.0
  Cu  Cu4  1  0.298  0.852  0.946  1.0
  Cu  Cu5  1  0.798  0.648  0.054  1.0
  Cu  Cu6  1  0.702  0.352  0.554  1.0
  Cu  Cu7  1  0.202  0.148  0.446  1.0
  S  S8  1  0.770  0.512  0.706  1.0
  S  S9  1  0.730  0.488  0.206  1.0
  S  S10  1  0.270  0.988  0.294  1.0
  S  S11  1  0.229  0.488  0.960  1.0
  S  S12  1  0.771  0.988  0.540  1.0
  S  S13  1  0.729  0.012  0.040  1.0
  S  S14  1  0.271  0.512  0.460  1.0
  S  S15  1  0.230  0.012  0.794  1.0
[/CIF]
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