The crystal structure described by CsSnBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. Sn(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Sn(1) atoms. In the second Br site, Br(2) is bonded to three equivalent Cs(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing BrCs3Sn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CsSnBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.122
_cell_length_b   8.230
_cell_length_c   11.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   783.021
_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  0.508  0.462  0.250  1.0
  Cs  Cs1  1  0.008  0.038  0.750  1.0
  Cs  Cs2  1  0.992  0.962  0.250  1.0
  Cs  Cs3  1  0.492  0.538  0.750  1.0
  Sn  Sn4  1  0.500  0.000  0.500  1.0
  Sn  Sn5  1  0.000  0.500  0.000  1.0
  Sn  Sn6  1  0.000  0.500  0.500  1.0
  Sn  Sn7  1  0.500  0.000  0.000  1.0
  Br  Br8  1  0.547  0.994  0.750  1.0
  Br  Br9  1  0.047  0.506  0.250  1.0
  Br  Br10  1  0.792  0.209  0.024  1.0
  Br  Br11  1  0.208  0.791  0.976  1.0
  Br  Br12  1  0.292  0.291  0.976  1.0
  Br  Br13  1  0.708  0.709  0.024  1.0
  Br  Br14  1  0.292  0.291  0.524  1.0
  Br  Br15  1  0.708  0.709  0.476  1.0
  Br  Br16  1  0.208  0.791  0.524  1.0
  Br  Br17  1  0.792  0.209  0.476  1.0
  Br  Br18  1  0.953  0.494  0.750  1.0
  Br  Br19  1  0.453  0.006  0.250  1.0
[/CIF]
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The crystal structure described by CsSnBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. Sn(1) is bonded to two equivalent Br(1) and four equivalent Br(2) atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Sn(1) atoms. In the second Br site, Br(2) is bonded to three equivalent Cs(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing BrCs3Sn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CsSnBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.122
_cell_length_b   8.230
_cell_length_c   11.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   783.021
_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  0.508  0.462  0.250  1.0
  Cs  Cs1  1  0.008  0.038  0.750  1.0
  Cs  Cs2  1  0.992  0.962  0.250  1.0
  Cs  Cs3  1  0.492  0.538  0.750  1.0
  Sn  Sn4  1  0.500  0.000  0.500  1.0
  Sn  Sn5  1  0.000  0.500  0.000  1.0
  Sn  Sn6  1  0.000  0.500  0.500  1.0
  Sn  Sn7  1  0.500  0.000  0.000  1.0
  Br  Br8  1  0.547  0.994  0.750  1.0
  Br  Br9  1  0.047  0.506  0.250  1.0
  Br  Br10  1  0.792  0.209  0.024  1.0
  Br  Br11  1  0.208  0.791  0.976  1.0
  Br  Br12  1  0.292  0.291  0.976  1.0
  Br  Br13  1  0.708  0.709  0.024  1.0
  Br  Br14  1  0.292  0.291  0.524  1.0
  Br  Br15  1  0.708  0.709  0.476  1.0
  Br  Br16  1  0.208  0.791  0.524  1.0
  Br  Br17  1  0.792  0.209  0.476  1.0
  Br  Br18  1  0.953  0.494  0.750  1.0
  Br  Br19  1  0.453  0.006  0.250  1.0
[/CIF]
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