The compound described by ZrPbS3 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing ZrS6 octahedra. Pb(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Zr(1) and one Pb(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Pb(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.802
_cell_length_b   9.202
_cell_length_c   14.021
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.537
_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
  Zr  Zr0  1  0.250  0.166  0.951  1.0
  Zr  Zr1  1  0.750  0.834  0.049  1.0
  Zr  Zr2  1  0.250  0.666  0.549  1.0
  Zr  Zr3  1  0.750  0.334  0.451  1.0
  Pb  Pb4  1  0.250  0.523  0.174  1.0
  Pb  Pb5  1  0.750  0.477  0.826  1.0
  Pb  Pb6  1  0.250  0.023  0.326  1.0
  Pb  Pb7  1  0.750  0.977  0.674  1.0
  S  S8  1  0.250  0.009  0.105  1.0
  S  S9  1  0.750  0.991  0.895  1.0
  S  S10  1  0.250  0.509  0.395  1.0
  S  S11  1  0.750  0.491  0.605  1.0
  S  S12  1  0.250  0.170  0.510  1.0
  S  S13  1  0.750  0.830  0.490  1.0
  S  S14  1  0.250  0.670  0.990  1.0
  S  S15  1  0.750  0.330  0.010  1.0
  S  S16  1  0.750  0.226  0.286  1.0
  S  S17  1  0.250  0.774  0.714  1.0
  S  S18  1  0.750  0.726  0.214  1.0
  S  S19  1  0.250  0.274  0.786  1.0
[/CIF]
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The compound described by ZrPbS3 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing ZrS6 octahedra. Pb(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Zr(1) and one Pb(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Pb(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.802
_cell_length_b   9.202
_cell_length_c   14.021
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.537
_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
  Zr  Zr0  1  0.250  0.166  0.951  1.0
  Zr  Zr1  1  0.750  0.834  0.049  1.0
  Zr  Zr2  1  0.250  0.666  0.549  1.0
  Zr  Zr3  1  0.750  0.334  0.451  1.0
  Pb  Pb4  1  0.250  0.523  0.174  1.0
  Pb  Pb5  1  0.750  0.477  0.826  1.0
  Pb  Pb6  1  0.250  0.023  0.326  1.0
  Pb  Pb7  1  0.750  0.977  0.674  1.0
  S  S8  1  0.250  0.009  0.105  1.0
  S  S9  1  0.750  0.991  0.895  1.0
  S  S10  1  0.250  0.509  0.395  1.0
  S  S11  1  0.750  0.491  0.605  1.0
  S  S12  1  0.250  0.170  0.510  1.0
  S  S13  1  0.750  0.830  0.490  1.0
  S  S14  1  0.250  0.670  0.990  1.0
  S  S15  1  0.750  0.330  0.010  1.0
  S  S16  1  0.750  0.226  0.286  1.0
  S  S17  1  0.250  0.774  0.714  1.0
  S  S18  1  0.750  0.726  0.214  1.0
  S  S19  1  0.250  0.274  0.786  1.0
[/CIF]
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