The material described by Lu2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Lu site, Lu(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. Pb(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Lu(2), two equivalent Lu(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded to three equivalent Lu(2) and two equivalent Pb(1) atoms to form distorted edge-sharing SLu3Pb2 square pyramids. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Lu(1) and two equivalent Lu(2) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Lu(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_Lu2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.887
_cell_length_b   11.928
_cell_length_c   14.084
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.993
_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  0.250  0.441  0.388  1.0
  Lu  Lu1  1  0.250  0.941  0.112  1.0
  Lu  Lu2  1  0.750  0.559  0.612  1.0
  Lu  Lu3  1  0.750  0.059  0.888  1.0
  Lu  Lu4  1  0.250  0.415  0.901  1.0
  Lu  Lu5  1  0.250  0.915  0.599  1.0
  Lu  Lu6  1  0.750  0.585  0.099  1.0
  Lu  Lu7  1  0.750  0.085  0.401  1.0
  Pb  Pb8  1  0.250  0.761  0.335  1.0
  Pb  Pb9  1  0.250  0.261  0.165  1.0
  Pb  Pb10  1  0.750  0.239  0.665  1.0
  Pb  Pb11  1  0.750  0.739  0.835  1.0
  S  S12  1  0.250  0.203  0.835  1.0
  S  S13  1  0.250  0.703  0.665  1.0
  S  S14  1  0.750  0.797  0.165  1.0
  S  S15  1  0.750  0.297  0.335  1.0
  S  S16  1  0.250  0.124  0.530  1.0
  S  S17  1  0.250  0.624  0.970  1.0
  S  S18  1  0.750  0.876  0.470  1.0
  S  S19  1  0.750  0.376  0.030  1.0
  S  S20  1  0.250  0.030  0.285  1.0
  S  S21  1  0.250  0.530  0.215  1.0
  S  S22  1  0.750  0.970  0.715  1.0
  S  S23  1  0.750  0.470  0.785  1.0
  S  S24  1  0.250  0.411  0.574  1.0
  S  S25  1  0.250  0.911  0.926  1.0
  S  S26  1  0.750  0.589  0.426  1.0
  S  S27  1  0.750  0.089  0.074  1.0
[/CIF]
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The material described by Lu2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Lu site, Lu(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. Pb(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Lu(2), two equivalent Lu(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded to three equivalent Lu(2) and two equivalent Pb(1) atoms to form distorted edge-sharing SLu3Pb2 square pyramids. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Lu(1) and two equivalent Lu(2) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Lu(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_Lu2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.887
_cell_length_b   11.928
_cell_length_c   14.084
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.993
_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  0.250  0.441  0.388  1.0
  Lu  Lu1  1  0.250  0.941  0.112  1.0
  Lu  Lu2  1  0.750  0.559  0.612  1.0
  Lu  Lu3  1  0.750  0.059  0.888  1.0
  Lu  Lu4  1  0.250  0.415  0.901  1.0
  Lu  Lu5  1  0.250  0.915  0.599  1.0
  Lu  Lu6  1  0.750  0.585  0.099  1.0
  Lu  Lu7  1  0.750  0.085  0.401  1.0
  Pb  Pb8  1  0.250  0.761  0.335  1.0
  Pb  Pb9  1  0.250  0.261  0.165  1.0
  Pb  Pb10  1  0.750  0.239  0.665  1.0
  Pb  Pb11  1  0.750  0.739  0.835  1.0
  S  S12  1  0.250  0.203  0.835  1.0
  S  S13  1  0.250  0.703  0.665  1.0
  S  S14  1  0.750  0.797  0.165  1.0
  S  S15  1  0.750  0.297  0.335  1.0
  S  S16  1  0.250  0.124  0.530  1.0
  S  S17  1  0.250  0.624  0.970  1.0
  S  S18  1  0.750  0.876  0.470  1.0
  S  S19  1  0.750  0.376  0.030  1.0
  S  S20  1  0.250  0.030  0.285  1.0
  S  S21  1  0.250  0.530  0.215  1.0
  S  S22  1  0.750  0.970  0.715  1.0
  S  S23  1  0.750  0.470  0.785  1.0
  S  S24  1  0.250  0.411  0.574  1.0
  S  S25  1  0.250  0.911  0.926  1.0
  S  S26  1  0.750  0.589  0.426  1.0
  S  S27  1  0.750  0.089  0.074  1.0
[/CIF]
.