The material structure described by Ho2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ho sites. In the first Ho site, Ho(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 HoS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the second Ho site, Ho(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 HoS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. Pb(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Ho(2), two equivalent Ho(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded to three equivalent Ho(2) and two equivalent Pb(1) atoms to form distorted SHo3Pb2 square pyramids that share corners with two equivalent S(3)Ho3Pb trigonal pyramids, edges with four equivalent S(2)Ho3Pb2 square pyramids, and edges with three equivalent S(3)Ho3Pb trigonal pyramids. In the third S site, S(3) is bonded to one Ho(1), two equivalent Ho(2), and one Pb(1) atom to form distorted SHo3Pb trigonal pyramids that share corners with two equivalent S(2)Ho3Pb2 square pyramids, corners with two equivalent S(3)Ho3Pb trigonal pyramids, and edges with three equivalent S(2)Ho3Pb2 square pyramids. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Ho(1) atoms. is represented by the CIF file [CIF]
data_Ho2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   12.027
_cell_length_c   14.355
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   683.113
_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
  Ho  Ho0  1  0.250  0.440  0.391  1.0
  Ho  Ho1  1  0.250  0.940  0.109  1.0
  Ho  Ho2  1  0.750  0.560  0.609  1.0
  Ho  Ho3  1  0.750  0.060  0.891  1.0
  Ho  Ho4  1  0.250  0.416  0.899  1.0
  Ho  Ho5  1  0.250  0.916  0.601  1.0
  Ho  Ho6  1  0.750  0.584  0.101  1.0
  Ho  Ho7  1  0.750  0.084  0.399  1.0
  Pb  Pb8  1  0.250  0.778  0.336  1.0
  Pb  Pb9  1  0.250  0.278  0.164  1.0
  Pb  Pb10  1  0.750  0.222  0.664  1.0
  Pb  Pb11  1  0.750  0.722  0.837  1.0
  S  S12  1  0.250  0.205  0.830  1.0
  S  S13  1  0.250  0.705  0.670  1.0
  S  S14  1  0.750  0.795  0.170  1.0
  S  S15  1  0.750  0.295  0.330  1.0
  S  S16  1  0.250  0.127  0.527  1.0
  S  S17  1  0.250  0.627  0.972  1.0
  S  S18  1  0.750  0.873  0.473  1.0
  S  S19  1  0.750  0.373  0.027  1.0
  S  S20  1  0.250  0.017  0.288  1.0
  S  S21  1  0.250  0.517  0.212  1.0
  S  S22  1  0.750  0.983  0.712  1.0
  S  S23  1  0.750  0.483  0.788  1.0
  S  S24  1  0.250  0.412  0.577  1.0
  S  S25  1  0.250  0.912  0.923  1.0
  S  S26  1  0.750  0.588  0.423  1.0
  S  S27  1  0.750  0.088  0.077  1.0
[/CIF]
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The material structure described by Ho2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ho sites. In the first Ho site, Ho(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 HoS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the second Ho site, Ho(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 HoS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. Pb(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Ho(2), two equivalent Ho(1), and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded to three equivalent Ho(2) and two equivalent Pb(1) atoms to form distorted SHo3Pb2 square pyramids that share corners with two equivalent S(3)Ho3Pb trigonal pyramids, edges with four equivalent S(2)Ho3Pb2 square pyramids, and edges with three equivalent S(3)Ho3Pb trigonal pyramids. In the third S site, S(3) is bonded to one Ho(1), two equivalent Ho(2), and one Pb(1) atom to form distorted SHo3Pb trigonal pyramids that share corners with two equivalent S(2)Ho3Pb2 square pyramids, corners with two equivalent S(3)Ho3Pb trigonal pyramids, and edges with three equivalent S(2)Ho3Pb2 square pyramids. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Ho(1) atoms. is represented by the CIF file [CIF]
data_Ho2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   12.027
_cell_length_c   14.355
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   683.113
_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
  Ho  Ho0  1  0.250  0.440  0.391  1.0
  Ho  Ho1  1  0.250  0.940  0.109  1.0
  Ho  Ho2  1  0.750  0.560  0.609  1.0
  Ho  Ho3  1  0.750  0.060  0.891  1.0
  Ho  Ho4  1  0.250  0.416  0.899  1.0
  Ho  Ho5  1  0.250  0.916  0.601  1.0
  Ho  Ho6  1  0.750  0.584  0.101  1.0
  Ho  Ho7  1  0.750  0.084  0.399  1.0
  Pb  Pb8  1  0.250  0.778  0.336  1.0
  Pb  Pb9  1  0.250  0.278  0.164  1.0
  Pb  Pb10  1  0.750  0.222  0.664  1.0
  Pb  Pb11  1  0.750  0.722  0.837  1.0
  S  S12  1  0.250  0.205  0.830  1.0
  S  S13  1  0.250  0.705  0.670  1.0
  S  S14  1  0.750  0.795  0.170  1.0
  S  S15  1  0.750  0.295  0.330  1.0
  S  S16  1  0.250  0.127  0.527  1.0
  S  S17  1  0.250  0.627  0.972  1.0
  S  S18  1  0.750  0.873  0.473  1.0
  S  S19  1  0.750  0.373  0.027  1.0
  S  S20  1  0.250  0.017  0.288  1.0
  S  S21  1  0.250  0.517  0.212  1.0
  S  S22  1  0.750  0.983  0.712  1.0
  S  S23  1  0.750  0.483  0.788  1.0
  S  S24  1  0.250  0.412  0.577  1.0
  S  S25  1  0.250  0.912  0.923  1.0
  S  S26  1  0.750  0.588  0.423  1.0
  S  S27  1  0.750  0.088  0.077  1.0
[/CIF]
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