The material described by PbSnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to six equivalent Se(1) atoms to form PbSe6 octahedra that share corners with six equivalent Sn(1)Se6 octahedra, edges with six equivalent Pb(1)Se6 octahedra, and edges with six equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sn(1) is bonded to six equivalent Se(1) atoms to form SnSe6 octahedra that share corners with six equivalent Pb(1)Se6 octahedra, edges with six equivalent Pb(1)Se6 octahedra, and edges with six equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Se(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SeSn3Pb3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_SnPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.472
_cell_length_b   7.472
_cell_length_c   7.472
_cell_angle_alpha   33.562
_cell_angle_beta   33.562
_cell_angle_gamma   33.562
_symmetry_Int_Tables_number   1
_cell_volume   113.574
_cell_formula_units_Z   1
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
  Sn  Sn0  1  0.500  0.500  0.500  1.0
  Pb  Pb1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.247  0.247  0.247  1.0
  Se  Se3  1  0.753  0.753  0.753  1.0
[/CIF]
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The material described by PbSnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Pb(1) is bonded to six equivalent Se(1) atoms to form PbSe6 octahedra that share corners with six equivalent Sn(1)Se6 octahedra, edges with six equivalent Pb(1)Se6 octahedra, and edges with six equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sn(1) is bonded to six equivalent Se(1) atoms to form SnSe6 octahedra that share corners with six equivalent Pb(1)Se6 octahedra, edges with six equivalent Pb(1)Se6 octahedra, and edges with six equivalent Sn(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Se(1) is bonded to three equivalent Pb(1) and three equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SeSn3Pb3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_SnPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.472
_cell_length_b   7.472
_cell_length_c   7.472
_cell_angle_alpha   33.562
_cell_angle_beta   33.562
_cell_angle_gamma   33.562
_symmetry_Int_Tables_number   1
_cell_volume   113.574
_cell_formula_units_Z   1
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
  Sn  Sn0  1  0.500  0.500  0.500  1.0
  Pb  Pb1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.247  0.247  0.247  1.0
  Se  Se3  1  0.753  0.753  0.753  1.0
[/CIF]
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