The crystal structure described by CsCaI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(2) and six equivalent I(1) atoms. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_CsCaI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.576
_cell_length_b   8.783
_cell_length_c   12.288
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   925.526
_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  0.441  0.250  1.0
  Cs  Cs1  1  0.981  0.559  0.750  1.0
  Cs  Cs2  1  0.519  0.059  0.750  1.0
  Cs  Cs3  1  0.481  0.941  0.250  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  I  I8  1  0.293  0.208  0.035  1.0
  I  I9  1  0.707  0.792  0.965  1.0
  I  I10  1  0.793  0.292  0.965  1.0
  I  I11  1  0.707  0.792  0.535  1.0
  I  I12  1  0.207  0.708  0.035  1.0
  I  I13  1  0.293  0.208  0.465  1.0
  I  I14  1  0.207  0.708  0.465  1.0
  I  I15  1  0.793  0.292  0.535  1.0
  I  I16  1  0.568  0.503  0.250  1.0
  I  I17  1  0.432  0.497  0.750  1.0
  I  I18  1  0.068  0.997  0.750  1.0
  I  I19  1  0.932  0.003  0.250  1.0
[/CIF]
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The crystal structure described by CsCaI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(2) and six equivalent I(1) atoms. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_CsCaI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.576
_cell_length_b   8.783
_cell_length_c   12.288
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   925.526
_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  0.441  0.250  1.0
  Cs  Cs1  1  0.981  0.559  0.750  1.0
  Cs  Cs2  1  0.519  0.059  0.750  1.0
  Cs  Cs3  1  0.481  0.941  0.250  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  I  I8  1  0.293  0.208  0.035  1.0
  I  I9  1  0.707  0.792  0.965  1.0
  I  I10  1  0.793  0.292  0.965  1.0
  I  I11  1  0.707  0.792  0.535  1.0
  I  I12  1  0.207  0.708  0.035  1.0
  I  I13  1  0.293  0.208  0.465  1.0
  I  I14  1  0.207  0.708  0.465  1.0
  I  I15  1  0.793  0.292  0.535  1.0
  I  I16  1  0.568  0.503  0.250  1.0
  I  I17  1  0.432  0.497  0.750  1.0
  I  I18  1  0.068  0.997  0.750  1.0
  I  I19  1  0.932  0.003  0.250  1.0
[/CIF]
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