The structure described by Sc2PbSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(4) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Sc site, Sc(2) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. Pb(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), and two equivalent Pb(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to three equivalent Sc(2) and two equivalent Pb(1) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Sc(2), and one Pb(1) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_Sc2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   12.354
_cell_length_c   14.403
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   701.610
_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  0.053  0.111  1.0
  Sc  Sc1  1  0.250  0.947  0.889  1.0
  Sc  Sc2  1  0.750  0.553  0.389  1.0
  Sc  Sc3  1  0.250  0.447  0.611  1.0
  Sc  Sc4  1  0.750  0.083  0.594  1.0
  Sc  Sc5  1  0.250  0.917  0.406  1.0
  Sc  Sc6  1  0.750  0.583  0.906  1.0
  Sc  Sc7  1  0.250  0.417  0.094  1.0
  Pb  Pb8  1  0.750  0.740  0.177  1.0
  Pb  Pb9  1  0.250  0.260  0.823  1.0
  Pb  Pb10  1  0.750  0.240  0.323  1.0
  Pb  Pb11  1  0.250  0.760  0.677  1.0
  Se  Se12  1  0.750  0.298  0.657  1.0
  Se  Se13  1  0.250  0.702  0.343  1.0
  Se  Se14  1  0.750  0.798  0.843  1.0
  Se  Se15  1  0.250  0.202  0.157  1.0
  Se  Se16  1  0.750  0.377  0.969  1.0
  Se  Se17  1  0.250  0.623  0.031  1.0
  Se  Se18  1  0.750  0.877  0.531  1.0
  Se  Se19  1  0.250  0.123  0.469  1.0
  Se  Se20  1  0.750  0.966  0.285  1.0
  Se  Se21  1  0.250  0.034  0.715  1.0
  Se  Se22  1  0.750  0.466  0.215  1.0
  Se  Se23  1  0.250  0.534  0.785  1.0
  Se  Se24  1  0.750  0.092  0.928  1.0
  Se  Se25  1  0.250  0.908  0.072  1.0
  Se  Se26  1  0.750  0.592  0.572  1.0
  Se  Se27  1  0.250  0.408  0.428  1.0
[/CIF]
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The structure described by Sc2PbSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(4) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Sc site, Sc(2) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. Pb(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), and two equivalent Pb(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to three equivalent Sc(2) and two equivalent Pb(1) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Sc(2), and one Pb(1) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_Sc2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   12.354
_cell_length_c   14.403
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   701.610
_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  0.053  0.111  1.0
  Sc  Sc1  1  0.250  0.947  0.889  1.0
  Sc  Sc2  1  0.750  0.553  0.389  1.0
  Sc  Sc3  1  0.250  0.447  0.611  1.0
  Sc  Sc4  1  0.750  0.083  0.594  1.0
  Sc  Sc5  1  0.250  0.917  0.406  1.0
  Sc  Sc6  1  0.750  0.583  0.906  1.0
  Sc  Sc7  1  0.250  0.417  0.094  1.0
  Pb  Pb8  1  0.750  0.740  0.177  1.0
  Pb  Pb9  1  0.250  0.260  0.823  1.0
  Pb  Pb10  1  0.750  0.240  0.323  1.0
  Pb  Pb11  1  0.250  0.760  0.677  1.0
  Se  Se12  1  0.750  0.298  0.657  1.0
  Se  Se13  1  0.250  0.702  0.343  1.0
  Se  Se14  1  0.750  0.798  0.843  1.0
  Se  Se15  1  0.250  0.202  0.157  1.0
  Se  Se16  1  0.750  0.377  0.969  1.0
  Se  Se17  1  0.250  0.623  0.031  1.0
  Se  Se18  1  0.750  0.877  0.531  1.0
  Se  Se19  1  0.250  0.123  0.469  1.0
  Se  Se20  1  0.750  0.966  0.285  1.0
  Se  Se21  1  0.250  0.034  0.715  1.0
  Se  Se22  1  0.750  0.466  0.215  1.0
  Se  Se23  1  0.250  0.534  0.785  1.0
  Se  Se24  1  0.750  0.092  0.928  1.0
  Se  Se25  1  0.250  0.908  0.072  1.0
  Se  Se26  1  0.750  0.592  0.572  1.0
  Se  Se27  1  0.250  0.408  0.428  1.0
[/CIF]
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