The material described by PbI3CNH3F3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. The structure consists of one trifluoromethylazanium molecule inside a PbI3 framework. In the PbI3 framework, Pb(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Pb(1) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_H3PbCI3NF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.467
_cell_length_c   6.559
_cell_angle_alpha   88.845
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.677
_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  0.000  0.179  0.186  1.0
  H  H1  1  0.866  0.218  0.967  1.0
  H  H2  1  0.134  0.218  0.967  1.0
  Pb  Pb3  1  0.500  0.475  0.475  1.0
  C  C4  1  0.000  0.922  0.988  1.0
  I  I5  1  0.500  0.951  0.504  1.0
  I  I6  1  0.500  0.392  0.971  1.0
  I  I7  1  0.000  0.408  0.492  1.0
  N  N8  1  0.000  0.147  0.028  1.0
  F  F9  1  0.830  0.837  0.068  1.0
  F  F10  1  0.000  0.894  0.786  1.0
  F  F11  1  0.170  0.837  0.068  1.0
[/CIF]
.
The material described by PbI3CNH3F3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. The structure consists of one trifluoromethylazanium molecule inside a PbI3 framework. In the PbI3 framework, Pb(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Pb(1) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_H3PbCI3NF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.467
_cell_length_c   6.559
_cell_angle_alpha   88.845
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.677
_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  0.000  0.179  0.186  1.0
  H  H1  1  0.866  0.218  0.967  1.0
  H  H2  1  0.134  0.218  0.967  1.0
  Pb  Pb3  1  0.500  0.475  0.475  1.0
  C  C4  1  0.000  0.922  0.988  1.0
  I  I5  1  0.500  0.951  0.504  1.0
  I  I6  1  0.500  0.392  0.971  1.0
  I  I7  1  0.000  0.408  0.492  1.0
  N  N8  1  0.000  0.147  0.028  1.0
  F  F9  1  0.830  0.837  0.068  1.0
  F  F10  1  0.000  0.894  0.786  1.0
  F  F11  1  0.170  0.837  0.068  1.0
[/CIF]
.