The compound described by CsSrCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. Sr(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sr(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Sr(1) atoms. is represented by the CIF file [CIF]
data_CsSrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.873
_cell_length_b   8.030
_cell_length_c   11.268
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   712.414
_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  0.015  0.453  0.250  1.0
  Cs  Cs1  1  0.985  0.547  0.750  1.0
  Cs  Cs2  1  0.515  0.047  0.750  1.0
  Cs  Cs3  1  0.485  0.953  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
  Cl  Cl8  1  0.291  0.211  0.037  1.0
  Cl  Cl9  1  0.709  0.789  0.963  1.0
  Cl  Cl10  1  0.791  0.289  0.963  1.0
  Cl  Cl11  1  0.709  0.789  0.537  1.0
  Cl  Cl12  1  0.209  0.711  0.037  1.0
  Cl  Cl13  1  0.291  0.211  0.463  1.0
  Cl  Cl14  1  0.209  0.711  0.463  1.0
  Cl  Cl15  1  0.791  0.289  0.537  1.0
  Cl  Cl16  1  0.569  0.513  0.250  1.0
  Cl  Cl17  1  0.431  0.487  0.750  1.0
  Cl  Cl18  1  0.069  0.987  0.750  1.0
  Cl  Cl19  1  0.931  0.013  0.250  1.0
[/CIF]
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The compound described by CsSrCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. Sr(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sr(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Sr(1) atoms. is represented by the CIF file [CIF]
data_CsSrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.873
_cell_length_b   8.030
_cell_length_c   11.268
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   712.414
_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  0.015  0.453  0.250  1.0
  Cs  Cs1  1  0.985  0.547  0.750  1.0
  Cs  Cs2  1  0.515  0.047  0.750  1.0
  Cs  Cs3  1  0.485  0.953  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
  Cl  Cl8  1  0.291  0.211  0.037  1.0
  Cl  Cl9  1  0.709  0.789  0.963  1.0
  Cl  Cl10  1  0.791  0.289  0.963  1.0
  Cl  Cl11  1  0.709  0.789  0.537  1.0
  Cl  Cl12  1  0.209  0.711  0.037  1.0
  Cl  Cl13  1  0.291  0.211  0.463  1.0
  Cl  Cl14  1  0.209  0.711  0.463  1.0
  Cl  Cl15  1  0.791  0.289  0.537  1.0
  Cl  Cl16  1  0.569  0.513  0.250  1.0
  Cl  Cl17  1  0.431  0.487  0.750  1.0
  Cl  Cl18  1  0.069  0.987  0.750  1.0
  Cl  Cl19  1  0.931  0.013  0.250  1.0
[/CIF]
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