The crystal structure described by Sc2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Sc site, Sc(2) is bonded to one S(4), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. Pb(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), two equivalent S(3), 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 three equivalent Sc(1) and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Sc(2), and one Pb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Sc(2) and two equivalent Pb(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.774
_cell_length_b   11.738
_cell_length_c   13.742
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   608.776
_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
  Sc  Sc0  1  0.750  0.057  0.111  1.0
  Sc  Sc1  1  0.250  0.943  0.889  1.0
  Sc  Sc2  1  0.750  0.557  0.389  1.0
  Sc  Sc3  1  0.250  0.443  0.611  1.0
  Sc  Sc4  1  0.250  0.418  0.097  1.0
  Sc  Sc5  1  0.750  0.582  0.903  1.0
  Sc  Sc6  1  0.250  0.918  0.403  1.0
  Sc  Sc7  1  0.750  0.082  0.597  1.0
  Pb  Pb8  1  0.750  0.740  0.170  1.0
  Pb  Pb9  1  0.250  0.260  0.830  1.0
  Pb  Pb10  1  0.750  0.240  0.330  1.0
  Pb  Pb11  1  0.250  0.760  0.670  1.0
  S  S12  1  0.250  0.412  0.427  1.0
  S  S13  1  0.750  0.588  0.573  1.0
  S  S14  1  0.250  0.912  0.073  1.0
  S  S15  1  0.750  0.088  0.927  1.0
  S  S16  1  0.250  0.531  0.784  1.0
  S  S17  1  0.750  0.469  0.216  1.0
  S  S18  1  0.250  0.031  0.716  1.0
  S  S19  1  0.750  0.969  0.284  1.0
  S  S20  1  0.250  0.122  0.471  1.0
  S  S21  1  0.750  0.878  0.529  1.0
  S  S22  1  0.250  0.622  0.029  1.0
  S  S23  1  0.750  0.378  0.971  1.0
  S  S24  1  0.750  0.297  0.658  1.0
  S  S25  1  0.250  0.703  0.342  1.0
  S  S26  1  0.750  0.797  0.842  1.0
  S  S27  1  0.250  0.203  0.158  1.0
[/CIF]
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The crystal structure described by Sc2PbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Sc site, Sc(2) is bonded to one S(4), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. Pb(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(1), two equivalent S(3), 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 three equivalent Sc(1) and two equivalent Pb(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Sc(2), and one Pb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Sc(2) and two equivalent Pb(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.774
_cell_length_b   11.738
_cell_length_c   13.742
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   608.776
_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
  Sc  Sc0  1  0.750  0.057  0.111  1.0
  Sc  Sc1  1  0.250  0.943  0.889  1.0
  Sc  Sc2  1  0.750  0.557  0.389  1.0
  Sc  Sc3  1  0.250  0.443  0.611  1.0
  Sc  Sc4  1  0.250  0.418  0.097  1.0
  Sc  Sc5  1  0.750  0.582  0.903  1.0
  Sc  Sc6  1  0.250  0.918  0.403  1.0
  Sc  Sc7  1  0.750  0.082  0.597  1.0
  Pb  Pb8  1  0.750  0.740  0.170  1.0
  Pb  Pb9  1  0.250  0.260  0.830  1.0
  Pb  Pb10  1  0.750  0.240  0.330  1.0
  Pb  Pb11  1  0.250  0.760  0.670  1.0
  S  S12  1  0.250  0.412  0.427  1.0
  S  S13  1  0.750  0.588  0.573  1.0
  S  S14  1  0.250  0.912  0.073  1.0
  S  S15  1  0.750  0.088  0.927  1.0
  S  S16  1  0.250  0.531  0.784  1.0
  S  S17  1  0.750  0.469  0.216  1.0
  S  S18  1  0.250  0.031  0.716  1.0
  S  S19  1  0.750  0.969  0.284  1.0
  S  S20  1  0.250  0.122  0.471  1.0
  S  S21  1  0.750  0.878  0.529  1.0
  S  S22  1  0.250  0.622  0.029  1.0
  S  S23  1  0.750  0.378  0.971  1.0
  S  S24  1  0.750  0.297  0.658  1.0
  S  S25  1  0.250  0.703  0.342  1.0
  S  S26  1  0.750  0.797  0.842  1.0
  S  S27  1  0.250  0.203  0.158  1.0
[/CIF]
.