The material structure described by CaPb3Se4 crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CaSe6 octahedra that share corners with six equivalent Pb(2)Se6 octahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Pb(2)Se6 octahedra, and edges with eight equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form PbSe6 octahedra that share corners with six equivalent Pb(1)Se6 octahedra, edges with four equivalent Ca(1)Se6 octahedra, edges with four equivalent Pb(1)Se6 octahedra, and edges with four equivalent Pb(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Pb site, Pb(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form PbSe6 octahedra that share corners with six equivalent Ca(1)Se6 octahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Pb(2)Se6 octahedra, and edges with eight equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ca(1), one Pb(2), and four equivalent Pb(1) atoms to form SeCaPb5 octahedra that share corners with six equivalent Se(1)CaPb5 octahedra, edges with four equivalent Se(1)CaPb5 octahedra, and edges with eight equivalent Se(2)Ca2Pb4 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to two equivalent Ca(1), two equivalent Pb(1), and two equivalent Pb(2) atoms to form SeCa2Pb4 octahedra that share corners with six equivalent Se(2)Ca2Pb4 octahedra, edges with four equivalent Se(2)Ca2Pb4 octahedra, and edges with eight equivalent Se(1)CaPb5 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPb3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.512
_cell_length_b   7.512
_cell_length_c   4.330
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.396
_symmetry_Int_Tables_number   1
_cell_volume   230.508
_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
  Ca  Ca0  1  0.500  0.500  0.000  1.0
  Pb  Pb1  1  0.500  0.000  0.500  1.0
  Pb  Pb2  1  0.000  0.500  0.500  1.0
  Pb  Pb3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.255  0.745  0.000  1.0
  Se  Se5  1  0.745  0.255  0.000  1.0
  Se  Se6  1  0.741  0.741  0.500  1.0
  Se  Se7  1  0.259  0.259  0.500  1.0
[/CIF]
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The material structure described by CaPb3Se4 crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CaSe6 octahedra that share corners with six equivalent Pb(2)Se6 octahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Pb(2)Se6 octahedra, and edges with eight equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form PbSe6 octahedra that share corners with six equivalent Pb(1)Se6 octahedra, edges with four equivalent Ca(1)Se6 octahedra, edges with four equivalent Pb(1)Se6 octahedra, and edges with four equivalent Pb(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second Pb site, Pb(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form PbSe6 octahedra that share corners with six equivalent Ca(1)Se6 octahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Pb(2)Se6 octahedra, and edges with eight equivalent Pb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ca(1), one Pb(2), and four equivalent Pb(1) atoms to form SeCaPb5 octahedra that share corners with six equivalent Se(1)CaPb5 octahedra, edges with four equivalent Se(1)CaPb5 octahedra, and edges with eight equivalent Se(2)Ca2Pb4 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to two equivalent Ca(1), two equivalent Pb(1), and two equivalent Pb(2) atoms to form SeCa2Pb4 octahedra that share corners with six equivalent Se(2)Ca2Pb4 octahedra, edges with four equivalent Se(2)Ca2Pb4 octahedra, and edges with eight equivalent Se(1)CaPb5 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPb3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.512
_cell_length_b   7.512
_cell_length_c   4.330
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.396
_symmetry_Int_Tables_number   1
_cell_volume   230.508
_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
  Ca  Ca0  1  0.500  0.500  0.000  1.0
  Pb  Pb1  1  0.500  0.000  0.500  1.0
  Pb  Pb2  1  0.000  0.500  0.500  1.0
  Pb  Pb3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.255  0.745  0.000  1.0
  Se  Se5  1  0.745  0.255  0.000  1.0
  Se  Se6  1  0.741  0.741  0.500  1.0
  Se  Se7  1  0.259  0.259  0.500  1.0
[/CIF]
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