The material described by CsSrBr3 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(2) and six equivalent Br(1) atoms. Sr(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing SrBr6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sr(1) atoms. In the second Br site, Br(2) is bonded to two equivalent Cs(1) and two equivalent Sr(1) atoms to form distorted corner-sharing BrCs2Sr2 tetrahedra. is represented by the CIF file [CIF]
data_CsSrBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.212
_cell_length_b   8.507
_cell_length_c   11.792
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   823.812
_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  0.019  0.442  0.250  1.0
  Cs  Cs1  1  0.981  0.558  0.750  1.0
  Cs  Cs2  1  0.519  0.058  0.750  1.0
  Cs  Cs3  1  0.481  0.942  0.250  1.0
  Sr  Sr4  1  0.000  0.000  0.000  1.0
  Sr  Sr5  1  0.500  0.500  0.000  1.0
  Sr  Sr6  1  0.000  0.000  0.500  1.0
  Sr  Sr7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.296  0.206  0.041  1.0
  Br  Br9  1  0.704  0.794  0.959  1.0
  Br  Br10  1  0.796  0.294  0.959  1.0
  Br  Br11  1  0.704  0.794  0.541  1.0
  Br  Br12  1  0.204  0.706  0.041  1.0
  Br  Br13  1  0.296  0.206  0.459  1.0
  Br  Br14  1  0.204  0.706  0.459  1.0
  Br  Br15  1  0.796  0.294  0.541  1.0
  Br  Br16  1  0.580  0.516  0.250  1.0
  Br  Br17  1  0.420  0.484  0.750  1.0
  Br  Br18  1  0.080  0.984  0.750  1.0
  Br  Br19  1  0.920  0.016  0.250  1.0
[/CIF]
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The material described by CsSrBr3 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(2) and six equivalent Br(1) atoms. Sr(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing SrBr6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sr(1) atoms. In the second Br site, Br(2) is bonded to two equivalent Cs(1) and two equivalent Sr(1) atoms to form distorted corner-sharing BrCs2Sr2 tetrahedra. is represented by the CIF file [CIF]
data_CsSrBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.212
_cell_length_b   8.507
_cell_length_c   11.792
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   823.812
_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  0.019  0.442  0.250  1.0
  Cs  Cs1  1  0.981  0.558  0.750  1.0
  Cs  Cs2  1  0.519  0.058  0.750  1.0
  Cs  Cs3  1  0.481  0.942  0.250  1.0
  Sr  Sr4  1  0.000  0.000  0.000  1.0
  Sr  Sr5  1  0.500  0.500  0.000  1.0
  Sr  Sr6  1  0.000  0.000  0.500  1.0
  Sr  Sr7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.296  0.206  0.041  1.0
  Br  Br9  1  0.704  0.794  0.959  1.0
  Br  Br10  1  0.796  0.294  0.959  1.0
  Br  Br11  1  0.704  0.794  0.541  1.0
  Br  Br12  1  0.204  0.706  0.041  1.0
  Br  Br13  1  0.296  0.206  0.459  1.0
  Br  Br14  1  0.204  0.706  0.459  1.0
  Br  Br15  1  0.796  0.294  0.541  1.0
  Br  Br16  1  0.580  0.516  0.250  1.0
  Br  Br17  1  0.420  0.484  0.750  1.0
  Br  Br18  1  0.080  0.984  0.750  1.0
  Br  Br19  1  0.920  0.016  0.250  1.0
[/CIF]
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