The material structure described by CaPbI4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one I(3), one I(4), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 47°. Pb(1) is bonded in a rectangular see-saw-like geometry to one I(1), one I(2), one I(3), and one I(4) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one Pb(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Pb(1) atom. In the third I site, I(3) is bonded in an L-shaped geometry to one Ca(1) and one Pb(1) atom. In the fourth I site, I(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPbI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   9.745
_cell_length_c   15.528
_cell_angle_alpha   86.972
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1186.473
_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
  Ca  Ca0  1  0.505  0.871  0.870  1.0
  Ca  Ca1  1  0.995  0.871  0.370  1.0
  Ca  Ca2  1  0.005  0.129  0.630  1.0
  Ca  Ca3  1  0.495  0.129  0.130  1.0
  Pb  Pb4  1  0.821  0.681  0.617  1.0
  Pb  Pb5  1  0.679  0.681  0.117  1.0
  Pb  Pb6  1  0.321  0.319  0.883  1.0
  Pb  Pb7  1  0.179  0.319  0.383  1.0
  I  I8  1  0.669  0.958  0.687  1.0
  I  I9  1  0.831  0.958  0.187  1.0
  I  I10  1  0.152  0.841  0.559  1.0
  I  I11  1  0.348  0.841  0.059  1.0
  I  I12  1  0.814  0.691  0.933  1.0
  I  I13  1  0.686  0.691  0.433  1.0
  I  I14  1  0.328  0.623  0.795  1.0
  I  I15  1  0.172  0.623  0.295  1.0
  I  I16  1  0.828  0.377  0.705  1.0
  I  I17  1  0.672  0.377  0.205  1.0
  I  I18  1  0.314  0.309  0.567  1.0
  I  I19  1  0.186  0.309  0.067  1.0
  I  I20  1  0.652  0.159  0.941  1.0
  I  I21  1  0.848  0.159  0.441  1.0
  I  I22  1  0.169  0.042  0.813  1.0
  I  I23  1  0.331  0.042  0.313  1.0
[/CIF]
.
The material structure described by CaPbI4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one I(3), one I(4), two equivalent I(1), and two equivalent I(2) atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 47°. Pb(1) is bonded in a rectangular see-saw-like geometry to one I(1), one I(2), one I(3), and one I(4) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one Pb(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Pb(1) atom. In the third I site, I(3) is bonded in an L-shaped geometry to one Ca(1) and one Pb(1) atom. In the fourth I site, I(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPbI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.852
_cell_length_b   9.745
_cell_length_c   15.528
_cell_angle_alpha   86.972
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1186.473
_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
  Ca  Ca0  1  0.505  0.871  0.870  1.0
  Ca  Ca1  1  0.995  0.871  0.370  1.0
  Ca  Ca2  1  0.005  0.129  0.630  1.0
  Ca  Ca3  1  0.495  0.129  0.130  1.0
  Pb  Pb4  1  0.821  0.681  0.617  1.0
  Pb  Pb5  1  0.679  0.681  0.117  1.0
  Pb  Pb6  1  0.321  0.319  0.883  1.0
  Pb  Pb7  1  0.179  0.319  0.383  1.0
  I  I8  1  0.669  0.958  0.687  1.0
  I  I9  1  0.831  0.958  0.187  1.0
  I  I10  1  0.152  0.841  0.559  1.0
  I  I11  1  0.348  0.841  0.059  1.0
  I  I12  1  0.814  0.691  0.933  1.0
  I  I13  1  0.686  0.691  0.433  1.0
  I  I14  1  0.328  0.623  0.795  1.0
  I  I15  1  0.172  0.623  0.295  1.0
  I  I16  1  0.828  0.377  0.705  1.0
  I  I17  1  0.672  0.377  0.205  1.0
  I  I18  1  0.314  0.309  0.567  1.0
  I  I19  1  0.186  0.309  0.067  1.0
  I  I20  1  0.652  0.159  0.941  1.0
  I  I21  1  0.848  0.159  0.441  1.0
  I  I22  1  0.169  0.042  0.813  1.0
  I  I23  1  0.331  0.042  0.313  1.0
[/CIF]
.