The material structure described by CaPbI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form CaI6 octahedra that share corners with eight equivalent Pb(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Pb(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form PbI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Pb(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Pb(1) atom. is represented by the CIF file [CIF]
data_CaPbI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.569
_cell_length_b   7.569
_cell_length_c   4.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.493
_symmetry_Int_Tables_number   1
_cell_volume   273.208
_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  0.500  1.0
  Pb  Pb1  1  0.000  0.000  0.000  1.0
  I  I2  1  0.796  0.204  0.500  1.0
  I  I3  1  0.307  0.307  0.000  1.0
  I  I4  1  0.693  0.693  0.000  1.0
  I  I5  1  0.204  0.796  0.500  1.0
[/CIF]
.
The material structure described by CaPbI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmmm space group. Ca(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form CaI6 octahedra that share corners with eight equivalent Pb(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Pb(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form PbI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Pb(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Pb(1) atom. is represented by the CIF file [CIF]
data_CaPbI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.569
_cell_length_b   7.569
_cell_length_c   4.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.493
_symmetry_Int_Tables_number   1
_cell_volume   273.208
_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  0.500  1.0
  Pb  Pb1  1  0.000  0.000  0.000  1.0
  I  I2  1  0.796  0.204  0.500  1.0
  I  I3  1  0.307  0.307  0.000  1.0
  I  I4  1  0.693  0.693  0.000  1.0
  I  I5  1  0.204  0.796  0.500  1.0
[/CIF]
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