The compound described by CH3NH3PbBr3 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 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 9-12°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to two equivalent Pb(1) atoms. In the third Br site, Br(3) is bonded in a linear geometry to two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_H6PbCBr3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.060
_cell_length_b   6.039
_cell_length_c   6.128
_cell_angle_alpha   89.928
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.239
_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  0.862  0.782  0.968  1.0
  H  H1  1  0.000  0.822  0.199  1.0
  H  H2  1  0.852  0.175  0.062  1.0
  H  H3  1  0.000  0.131  0.812  1.0
  H  H4  1  0.148  0.175  0.062  1.0
  H  H5  1  0.138  0.782  0.968  1.0
  Pb  Pb6  1  0.500  0.525  0.478  1.0
  C  C7  1  0.000  0.103  0.989  1.0
  Br  Br8  1  0.500  0.570  0.973  1.0
  Br  Br9  1  0.000  0.565  0.513  1.0
  Br  Br10  1  0.500  0.033  0.441  1.0
  N  N11  1  0.000  0.859  0.032  1.0
[/CIF]
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The compound described by CH3NH3PbBr3 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 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 9-12°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to two equivalent Pb(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to two equivalent Pb(1) atoms. In the third Br site, Br(3) is bonded in a linear geometry to two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_H6PbCBr3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.060
_cell_length_b   6.039
_cell_length_c   6.128
_cell_angle_alpha   89.928
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.239
_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  0.862  0.782  0.968  1.0
  H  H1  1  0.000  0.822  0.199  1.0
  H  H2  1  0.852  0.175  0.062  1.0
  H  H3  1  0.000  0.131  0.812  1.0
  H  H4  1  0.148  0.175  0.062  1.0
  H  H5  1  0.138  0.782  0.968  1.0
  Pb  Pb6  1  0.500  0.525  0.478  1.0
  C  C7  1  0.000  0.103  0.989  1.0
  Br  Br8  1  0.500  0.570  0.973  1.0
  Br  Br9  1  0.000  0.565  0.513  1.0
  Br  Br10  1  0.500  0.033  0.441  1.0
  N  N11  1  0.000  0.859  0.032  1.0
[/CIF]
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