The compound described by CH(NH2)2PbBr3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmm2 space group. The structure consists of one iminomethanaminium molecule inside a PbBr3 framework. In the PbBr3 framework, Pb(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent Br sites. In the first Br site, Br(2) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the second Br site, Br(3) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the third Br site, Br(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_H5PbCBr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.969
_cell_length_b   6.200
_cell_length_c   6.159
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.930
_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  0.742  0.290  0.500  1.0
  H  H1  1  0.742  0.710  0.500  1.0
  H  H2  1  0.291  0.500  0.500  1.0
  H  H3  1  0.472  0.821  0.500  1.0
  H  H4  1  0.472  0.179  0.500  1.0
  Pb  Pb5  1  0.044  0.000  0.000  1.0
  C  C6  1  0.473  0.500  0.500  1.0
  Br  Br7  1  0.028  0.500  0.000  1.0
  Br  Br8  1  0.543  0.000  0.000  1.0
  Br  Br9  1  0.077  0.000  0.500  1.0
  N  N10  1  0.573  0.688  0.500  1.0
  N  N11  1  0.573  0.312  0.500  1.0
[/CIF]
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The compound described by CH(NH2)2PbBr3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmm2 space group. The structure consists of one iminomethanaminium molecule inside a PbBr3 framework. In the PbBr3 framework, Pb(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent Br sites. In the first Br site, Br(2) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the second Br site, Br(3) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the third Br site, Br(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_H5PbCBr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.969
_cell_length_b   6.200
_cell_length_c   6.159
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.930
_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  0.742  0.290  0.500  1.0
  H  H1  1  0.742  0.710  0.500  1.0
  H  H2  1  0.291  0.500  0.500  1.0
  H  H3  1  0.472  0.821  0.500  1.0
  H  H4  1  0.472  0.179  0.500  1.0
  Pb  Pb5  1  0.044  0.000  0.000  1.0
  C  C6  1  0.473  0.500  0.500  1.0
  Br  Br7  1  0.028  0.500  0.000  1.0
  Br  Br8  1  0.543  0.000  0.000  1.0
  Br  Br9  1  0.077  0.000  0.500  1.0
  N  N10  1  0.573  0.688  0.500  1.0
  N  N11  1  0.573  0.312  0.500  1.0
[/CIF]
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