The crystal structure described by CH3NH3PbCl3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the monoclinic Pm space group. The structure consists of one methylammonium molecule inside a PbCl3 framework. In the PbCl3 framework, Pb(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to two equivalent Pb(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to two equivalent Pb(1) atoms. In the third Cl site, Cl(3) is bonded in a linear geometry to two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_H6PbCNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.765
_cell_length_b   5.753
_cell_length_c   5.855
_cell_angle_alpha   89.975
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.177
_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
  H  H0  1  0.500  0.121  0.790  1.0
  H  H1  1  0.344  0.187  0.047  1.0
  H  H2  1  0.656  0.187  0.047  1.0
  H  H3  1  0.354  0.770  0.979  1.0
  H  H4  1  0.646  0.770  0.979  1.0
  H  H5  1  0.500  0.829  0.216  1.0
  Pb  Pb6  1  0.000  0.526  0.484  1.0
  C  C7  1  0.500  0.106  0.977  1.0
  N  N8  1  0.500  0.855  0.041  1.0
  Cl  Cl9  1  0.000  0.572  0.976  1.0
  Cl  Cl10  1  0.500  0.571  0.520  1.0
  Cl  Cl11  1  0.000  0.028  0.440  1.0
[/CIF]
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The crystal structure described by CH3NH3PbCl3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the monoclinic Pm space group. The structure consists of one methylammonium molecule inside a PbCl3 framework. In the PbCl3 framework, Pb(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to two equivalent Pb(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to two equivalent Pb(1) atoms. In the third Cl site, Cl(3) is bonded in a linear geometry to two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_H6PbCNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.765
_cell_length_b   5.753
_cell_length_c   5.855
_cell_angle_alpha   89.975
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.177
_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
  H  H0  1  0.500  0.121  0.790  1.0
  H  H1  1  0.344  0.187  0.047  1.0
  H  H2  1  0.656  0.187  0.047  1.0
  H  H3  1  0.354  0.770  0.979  1.0
  H  H4  1  0.646  0.770  0.979  1.0
  H  H5  1  0.500  0.829  0.216  1.0
  Pb  Pb6  1  0.000  0.526  0.484  1.0
  C  C7  1  0.500  0.106  0.977  1.0
  N  N8  1  0.500  0.855  0.041  1.0
  Cl  Cl9  1  0.000  0.572  0.976  1.0
  Cl  Cl10  1  0.500  0.571  0.520  1.0
  Cl  Cl11  1  0.000  0.028  0.440  1.0
[/CIF]
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