The crystal structure described by Lu2PbSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(4) atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the second Lu site, Lu(2) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. Pb(1) is bonded in a 6-coordinate geometry to 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 Lu(2), two equivalent Lu(1), and two equivalent Pb(1) atoms. In the second Se site, Se(2) is bonded to three equivalent Lu(2) and two equivalent Pb(1) atoms to form distorted edge-sharing SeLu3Pb2 square pyramids. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Lu(1) and two equivalent Lu(2) atoms. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to three equivalent Lu(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_Lu2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.069
_cell_length_b   12.612
_cell_length_c   14.749
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   756.888
_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
  Lu  Lu0  1  0.250  0.440  0.388  1.0
  Lu  Lu1  1  0.250  0.940  0.112  1.0
  Lu  Lu2  1  0.750  0.560  0.612  1.0
  Lu  Lu3  1  0.750  0.060  0.888  1.0
  Lu  Lu4  1  0.250  0.417  0.903  1.0
  Lu  Lu5  1  0.250  0.917  0.597  1.0
  Lu  Lu6  1  0.750  0.583  0.097  1.0
  Lu  Lu7  1  0.750  0.083  0.403  1.0
  Pb  Pb8  1  0.250  0.759  0.333  1.0
  Pb  Pb9  1  0.250  0.259  0.167  1.0
  Pb  Pb10  1  0.750  0.241  0.667  1.0
  Pb  Pb11  1  0.750  0.741  0.833  1.0
  Se  Se12  1  0.250  0.205  0.832  1.0
  Se  Se13  1  0.250  0.705  0.668  1.0
  Se  Se14  1  0.750  0.795  0.168  1.0
  Se  Se15  1  0.750  0.295  0.332  1.0
  Se  Se16  1  0.250  0.127  0.531  1.0
  Se  Se17  1  0.250  0.627  0.969  1.0
  Se  Se18  1  0.750  0.873  0.469  1.0
  Se  Se19  1  0.750  0.373  0.031  1.0
  Se  Se20  1  0.250  0.029  0.285  1.0
  Se  Se21  1  0.250  0.529  0.215  1.0
  Se  Se22  1  0.750  0.971  0.715  1.0
  Se  Se23  1  0.750  0.471  0.785  1.0
  Se  Se24  1  0.250  0.411  0.576  1.0
  Se  Se25  1  0.250  0.911  0.924  1.0
  Se  Se26  1  0.750  0.589  0.424  1.0
  Se  Se27  1  0.750  0.089  0.076  1.0
[/CIF]
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The crystal structure described by Lu2PbSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(4) atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the second Lu site, Lu(2) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. Pb(1) is bonded in a 6-coordinate geometry to 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 Lu(2), two equivalent Lu(1), and two equivalent Pb(1) atoms. In the second Se site, Se(2) is bonded to three equivalent Lu(2) and two equivalent Pb(1) atoms to form distorted edge-sharing SeLu3Pb2 square pyramids. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Lu(1) and two equivalent Lu(2) atoms. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to three equivalent Lu(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_Lu2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.069
_cell_length_b   12.612
_cell_length_c   14.749
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   756.888
_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
  Lu  Lu0  1  0.250  0.440  0.388  1.0
  Lu  Lu1  1  0.250  0.940  0.112  1.0
  Lu  Lu2  1  0.750  0.560  0.612  1.0
  Lu  Lu3  1  0.750  0.060  0.888  1.0
  Lu  Lu4  1  0.250  0.417  0.903  1.0
  Lu  Lu5  1  0.250  0.917  0.597  1.0
  Lu  Lu6  1  0.750  0.583  0.097  1.0
  Lu  Lu7  1  0.750  0.083  0.403  1.0
  Pb  Pb8  1  0.250  0.759  0.333  1.0
  Pb  Pb9  1  0.250  0.259  0.167  1.0
  Pb  Pb10  1  0.750  0.241  0.667  1.0
  Pb  Pb11  1  0.750  0.741  0.833  1.0
  Se  Se12  1  0.250  0.205  0.832  1.0
  Se  Se13  1  0.250  0.705  0.668  1.0
  Se  Se14  1  0.750  0.795  0.168  1.0
  Se  Se15  1  0.750  0.295  0.332  1.0
  Se  Se16  1  0.250  0.127  0.531  1.0
  Se  Se17  1  0.250  0.627  0.969  1.0
  Se  Se18  1  0.750  0.873  0.469  1.0
  Se  Se19  1  0.750  0.373  0.031  1.0
  Se  Se20  1  0.250  0.029  0.285  1.0
  Se  Se21  1  0.250  0.529  0.215  1.0
  Se  Se22  1  0.750  0.971  0.715  1.0
  Se  Se23  1  0.750  0.471  0.785  1.0
  Se  Se24  1  0.250  0.411  0.576  1.0
  Se  Se25  1  0.250  0.911  0.924  1.0
  Se  Se26  1  0.750  0.589  0.424  1.0
  Se  Se27  1  0.750  0.089  0.076  1.0
[/CIF]
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