The compound described by TmCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. Tm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. 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 Tm(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Tm(1) and three equivalent Cu(1) atoms to form distorted edge-sharing STm3Cu3 octahedra. is represented by the CIF file [CIF]
data_TmCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.966
_cell_length_b   6.261
_cell_length_c   13.312
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.526
_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
  Tm  Tm0  1  0.282  0.753  0.634  1.0
  Tm  Tm1  1  0.782  0.747  0.366  1.0
  Tm  Tm2  1  0.718  0.253  0.866  1.0
  Tm  Tm3  1  0.218  0.247  0.134  1.0
  Cu  Cu4  1  0.705  0.349  0.556  1.0
  Cu  Cu5  1  0.205  0.151  0.444  1.0
  Cu  Cu6  1  0.295  0.849  0.944  1.0
  Cu  Cu7  1  0.795  0.651  0.056  1.0
  S  S8  1  0.779  0.517  0.707  1.0
  S  S9  1  0.279  0.983  0.293  1.0
  S  S10  1  0.221  0.017  0.793  1.0
  S  S11  1  0.721  0.483  0.207  1.0
  S  S12  1  0.779  0.986  0.540  1.0
  S  S13  1  0.279  0.514  0.460  1.0
  S  S14  1  0.221  0.486  0.960  1.0
  S  S15  1  0.721  0.014  0.040  1.0
[/CIF]
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The compound described by TmCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. Tm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. 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 Tm(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Tm(1) and three equivalent Cu(1) atoms to form distorted edge-sharing STm3Cu3 octahedra. is represented by the CIF file [CIF]
data_TmCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.966
_cell_length_b   6.261
_cell_length_c   13.312
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.526
_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
  Tm  Tm0  1  0.282  0.753  0.634  1.0
  Tm  Tm1  1  0.782  0.747  0.366  1.0
  Tm  Tm2  1  0.718  0.253  0.866  1.0
  Tm  Tm3  1  0.218  0.247  0.134  1.0
  Cu  Cu4  1  0.705  0.349  0.556  1.0
  Cu  Cu5  1  0.205  0.151  0.444  1.0
  Cu  Cu6  1  0.295  0.849  0.944  1.0
  Cu  Cu7  1  0.795  0.651  0.056  1.0
  S  S8  1  0.779  0.517  0.707  1.0
  S  S9  1  0.279  0.983  0.293  1.0
  S  S10  1  0.221  0.017  0.793  1.0
  S  S11  1  0.721  0.483  0.207  1.0
  S  S12  1  0.779  0.986  0.540  1.0
  S  S13  1  0.279  0.514  0.460  1.0
  S  S14  1  0.221  0.486  0.960  1.0
  S  S15  1  0.721  0.014  0.040  1.0
[/CIF]
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