The crystal structure described by LuCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. Lu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Lu(1)S6 octahedra. Pb(1) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Lu(1), two equivalent Cu(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Lu(1), one Cu(1), and one Pb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Lu(1), one Cu(1), and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuCuPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.781
_cell_length_b   6.781
_cell_length_c   10.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.590
_symmetry_Int_Tables_number   1
_cell_volume   253.641
_cell_formula_units_Z   2
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  0.998  0.002  0.499  1.0
  Lu  Lu1  1  0.002  0.998  0.999  1.0
  Cu  Cu2  1  0.465  0.535  0.250  1.0
  Cu  Cu3  1  0.535  0.465  0.750  1.0
  Pb  Pb4  1  0.745  0.255  0.221  1.0
  Pb  Pb5  1  0.255  0.745  0.721  1.0
  S  S6  1  0.072  0.928  0.250  1.0
  S  S7  1  0.928  0.072  0.750  1.0
  S  S8  1  0.364  0.636  0.440  1.0
  S  S9  1  0.636  0.364  0.559  1.0
  S  S10  1  0.364  0.636  0.059  1.0
  S  S11  1  0.636  0.364  0.940  1.0
[/CIF]
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The crystal structure described by LuCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. Lu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Lu(1)S6 octahedra. Pb(1) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Lu(1), two equivalent Cu(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Lu(1), one Cu(1), and one Pb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Lu(1), one Cu(1), and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuCuPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.781
_cell_length_b   6.781
_cell_length_c   10.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.590
_symmetry_Int_Tables_number   1
_cell_volume   253.641
_cell_formula_units_Z   2
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  0.998  0.002  0.499  1.0
  Lu  Lu1  1  0.002  0.998  0.999  1.0
  Cu  Cu2  1  0.465  0.535  0.250  1.0
  Cu  Cu3  1  0.535  0.465  0.750  1.0
  Pb  Pb4  1  0.745  0.255  0.221  1.0
  Pb  Pb5  1  0.255  0.745  0.721  1.0
  S  S6  1  0.072  0.928  0.250  1.0
  S  S7  1  0.928  0.072  0.750  1.0
  S  S8  1  0.364  0.636  0.440  1.0
  S  S9  1  0.636  0.364  0.559  1.0
  S  S10  1  0.364  0.636  0.059  1.0
  S  S11  1  0.636  0.364  0.940  1.0
[/CIF]
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