The crystal structure described by CsPbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(1) and six equivalent I(2) atoms. Pb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a see-saw-like geometry to two equivalent Cs(1) and two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_CsPbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.853
_cell_length_b   8.931
_cell_length_c   12.758
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1008.698
_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
  Cs  Cs0  1  0.992  0.965  0.250  1.0
  Cs  Cs1  1  0.008  0.035  0.750  1.0
  Cs  Cs2  1  0.492  0.535  0.750  1.0
  Cs  Cs3  1  0.508  0.465  0.250  1.0
  Pb  Pb4  1  0.500  0.000  0.000  1.0
  Pb  Pb5  1  0.000  0.500  0.000  1.0
  Pb  Pb6  1  0.500  0.000  0.500  1.0
  Pb  Pb7  1  0.000  0.500  0.500  1.0
  I  I8  1  0.051  0.507  0.250  1.0
  I  I9  1  0.949  0.493  0.750  1.0
  I  I10  1  0.551  0.993  0.750  1.0
  I  I11  1  0.449  0.007  0.250  1.0
  I  I12  1  0.797  0.204  0.026  1.0
  I  I13  1  0.203  0.796  0.974  1.0
  I  I14  1  0.297  0.296  0.974  1.0
  I  I15  1  0.703  0.704  0.026  1.0
  I  I16  1  0.203  0.796  0.526  1.0
  I  I17  1  0.797  0.204  0.474  1.0
  I  I18  1  0.703  0.704  0.474  1.0
  I  I19  1  0.297  0.296  0.526  1.0
[/CIF]
.
The crystal structure described by CsPbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(1) and six equivalent I(2) atoms. Pb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a see-saw-like geometry to two equivalent Cs(1) and two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_CsPbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.853
_cell_length_b   8.931
_cell_length_c   12.758
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1008.698
_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
  Cs  Cs0  1  0.992  0.965  0.250  1.0
  Cs  Cs1  1  0.008  0.035  0.750  1.0
  Cs  Cs2  1  0.492  0.535  0.750  1.0
  Cs  Cs3  1  0.508  0.465  0.250  1.0
  Pb  Pb4  1  0.500  0.000  0.000  1.0
  Pb  Pb5  1  0.000  0.500  0.000  1.0
  Pb  Pb6  1  0.500  0.000  0.500  1.0
  Pb  Pb7  1  0.000  0.500  0.500  1.0
  I  I8  1  0.051  0.507  0.250  1.0
  I  I9  1  0.949  0.493  0.750  1.0
  I  I10  1  0.551  0.993  0.750  1.0
  I  I11  1  0.449  0.007  0.250  1.0
  I  I12  1  0.797  0.204  0.026  1.0
  I  I13  1  0.203  0.796  0.974  1.0
  I  I14  1  0.297  0.296  0.974  1.0
  I  I15  1  0.703  0.704  0.026  1.0
  I  I16  1  0.203  0.796  0.526  1.0
  I  I17  1  0.797  0.204  0.474  1.0
  I  I18  1  0.703  0.704  0.474  1.0
  I  I19  1  0.297  0.296  0.526  1.0
[/CIF]
.