The material described by LuCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. Lu(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form LuS6 octahedra that share corners with four equivalent Lu(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with four equivalent Lu(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Lu(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with three equivalent Lu(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-61°. 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 Lu(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Lu(1) and three equivalent Cu(1) atoms to form edge-sharing SLu3Cu3 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.873
_cell_length_b   6.179
_cell_length_c   13.071
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.819
_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
  Lu  Lu0  1  0.249  0.748  0.635  1.0
  Lu  Lu1  1  0.749  0.752  0.365  1.0
  Lu  Lu2  1  0.751  0.248  0.865  1.0
  Lu  Lu3  1  0.251  0.252  0.135  1.0
  Cu  Cu4  1  0.745  0.367  0.544  1.0
  Cu  Cu5  1  0.245  0.133  0.456  1.0
  Cu  Cu6  1  0.255  0.867  0.956  1.0
  Cu  Cu7  1  0.755  0.633  0.044  1.0
  S  S8  1  0.749  0.510  0.706  1.0
  S  S9  1  0.249  0.990  0.294  1.0
  S  S10  1  0.251  0.010  0.794  1.0
  S  S11  1  0.751  0.490  0.206  1.0
  S  S12  1  0.748  0.989  0.541  1.0
  S  S13  1  0.248  0.511  0.459  1.0
  S  S14  1  0.252  0.489  0.959  1.0
  S  S15  1  0.752  0.011  0.041  1.0
[/CIF]
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The material described by LuCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. Lu(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form LuS6 octahedra that share corners with four equivalent Lu(1)S6 octahedra, corners with six equivalent Cu(1)S4 tetrahedra, edges with four equivalent Lu(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Lu(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with three equivalent Lu(1)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-61°. 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 Lu(1) and one Cu(1) atom. In the second S site, S(2) is bonded to three equivalent Lu(1) and three equivalent Cu(1) atoms to form edge-sharing SLu3Cu3 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.873
_cell_length_b   6.179
_cell_length_c   13.071
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.819
_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
  Lu  Lu0  1  0.249  0.748  0.635  1.0
  Lu  Lu1  1  0.749  0.752  0.365  1.0
  Lu  Lu2  1  0.751  0.248  0.865  1.0
  Lu  Lu3  1  0.251  0.252  0.135  1.0
  Cu  Cu4  1  0.745  0.367  0.544  1.0
  Cu  Cu5  1  0.245  0.133  0.456  1.0
  Cu  Cu6  1  0.255  0.867  0.956  1.0
  Cu  Cu7  1  0.755  0.633  0.044  1.0
  S  S8  1  0.749  0.510  0.706  1.0
  S  S9  1  0.249  0.990  0.294  1.0
  S  S10  1  0.251  0.010  0.794  1.0
  S  S11  1  0.751  0.490  0.206  1.0
  S  S12  1  0.748  0.989  0.541  1.0
  S  S13  1  0.248  0.511  0.459  1.0
  S  S14  1  0.252  0.489  0.959  1.0
  S  S15  1  0.752  0.011  0.041  1.0
[/CIF]
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