The material structure described by PbHfS3 crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing HfS6 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 Hf(1) and one Pb(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Pb(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Hf(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.760
_cell_length_b   9.135
_cell_length_c   14.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   482.243
_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
  Hf  Hf0  1  0.250  0.165  0.951  1.0
  Hf  Hf1  1  0.750  0.835  0.049  1.0
  Hf  Hf2  1  0.250  0.665  0.549  1.0
  Hf  Hf3  1  0.750  0.335  0.451  1.0
  Pb  Pb4  1  0.250  0.522  0.174  1.0
  Pb  Pb5  1  0.750  0.478  0.826  1.0
  Pb  Pb6  1  0.250  0.022  0.326  1.0
  Pb  Pb7  1  0.750  0.978  0.674  1.0
  S  S8  1  0.250  0.011  0.104  1.0
  S  S9  1  0.750  0.989  0.896  1.0
  S  S10  1  0.250  0.511  0.396  1.0
  S  S11  1  0.750  0.489  0.604  1.0
  S  S12  1  0.250  0.172  0.509  1.0
  S  S13  1  0.750  0.828  0.491  1.0
  S  S14  1  0.250  0.672  0.991  1.0
  S  S15  1  0.750  0.328  0.009  1.0
  S  S16  1  0.750  0.230  0.287  1.0
  S  S17  1  0.250  0.770  0.713  1.0
  S  S18  1  0.750  0.730  0.213  1.0
  S  S19  1  0.250  0.270  0.787  1.0
[/CIF]
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The material structure described by PbHfS3 crystallizes in the orthorhombic Pnma space group. Hf(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing HfS6 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 Hf(1) and one Pb(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Hf(1) and one Pb(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Hf(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.760
_cell_length_b   9.135
_cell_length_c   14.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   482.243
_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
  Hf  Hf0  1  0.250  0.165  0.951  1.0
  Hf  Hf1  1  0.750  0.835  0.049  1.0
  Hf  Hf2  1  0.250  0.665  0.549  1.0
  Hf  Hf3  1  0.750  0.335  0.451  1.0
  Pb  Pb4  1  0.250  0.522  0.174  1.0
  Pb  Pb5  1  0.750  0.478  0.826  1.0
  Pb  Pb6  1  0.250  0.022  0.326  1.0
  Pb  Pb7  1  0.750  0.978  0.674  1.0
  S  S8  1  0.250  0.011  0.104  1.0
  S  S9  1  0.750  0.989  0.896  1.0
  S  S10  1  0.250  0.511  0.396  1.0
  S  S11  1  0.750  0.489  0.604  1.0
  S  S12  1  0.250  0.172  0.509  1.0
  S  S13  1  0.750  0.828  0.491  1.0
  S  S14  1  0.250  0.672  0.991  1.0
  S  S15  1  0.750  0.328  0.009  1.0
  S  S16  1  0.750  0.230  0.287  1.0
  S  S17  1  0.250  0.770  0.713  1.0
  S  S18  1  0.750  0.730  0.213  1.0
  S  S19  1  0.250  0.270  0.787  1.0
[/CIF]
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