The crystal structure described by LuCuS2 crystallizes in the trigonal P3m1 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 six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Lu(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. 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 six equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 17-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Lu(1) and one Cu(1) atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent S(2)Lu3Cu3 octahedra, corners with six equivalent S(1)Lu3Cu trigonal pyramids, and edges with three equivalent S(2)Lu3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 4-71°. In the second S site, S(2) is bonded to three equivalent Lu(1) and three equivalent Cu(1) atoms to form SLu3Cu3 octahedra that share corners with six equivalent S(1)Lu3Cu trigonal pyramids, edges with six equivalent S(2)Lu3Cu3 octahedra, and edges with three equivalent S(1)Lu3Cu trigonal pyramids. is represented by the CIF card [CIF]
data_LuCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   3.830
_cell_length_c   6.066
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   77.057
_cell_formula_units_Z   1
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  0.000  0.000  0.003  1.0
  Cu  Cu1  1  0.333  0.667  0.398  1.0
  S  S2  1  0.333  0.667  0.773  1.0
  S  S3  1  0.667  0.333  0.269  1.0
[/CIF]
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The crystal structure described by LuCuS2 crystallizes in the trigonal P3m1 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 six equivalent Cu(1)S4 tetrahedra, edges with six equivalent Lu(1)S6 octahedra, and edges with three equivalent Cu(1)S4 tetrahedra. 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 six equivalent Cu(1)S4 tetrahedra, and edges with three equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 17-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Lu(1) and one Cu(1) atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent S(2)Lu3Cu3 octahedra, corners with six equivalent S(1)Lu3Cu trigonal pyramids, and edges with three equivalent S(2)Lu3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 4-71°. In the second S site, S(2) is bonded to three equivalent Lu(1) and three equivalent Cu(1) atoms to form SLu3Cu3 octahedra that share corners with six equivalent S(1)Lu3Cu trigonal pyramids, edges with six equivalent S(2)Lu3Cu3 octahedra, and edges with three equivalent S(1)Lu3Cu trigonal pyramids. is represented by the CIF card [CIF]
data_LuCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   3.830
_cell_length_c   6.066
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   77.057
_cell_formula_units_Z   1
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  0.000  0.000  0.003  1.0
  Cu  Cu1  1  0.333  0.667  0.398  1.0
  S  S2  1  0.333  0.667  0.773  1.0
  S  S3  1  0.667  0.333  0.269  1.0
[/CIF]
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