The compound described by CsDyI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent I(1) and six equivalent I(2) atoms. Dy(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. 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 Dy(1) atoms. In the second I site, I(2) is bonded to three equivalent Cs(1) and two equivalent Dy(1) atoms to form a mixture of distorted edge and corner-sharing ICs3Dy2 square pyramids. is represented by the CIF card [CIF]
data_CsDyI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.429
_cell_length_b   8.684
_cell_length_c   12.187
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   891.963
_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  0.982  0.944  0.250  1.0
  Cs  Cs1  1  0.482  0.556  0.750  1.0
  Cs  Cs2  1  0.518  0.444  0.250  1.0
  Cs  Cs3  1  0.018  0.056  0.750  1.0
  Dy  Dy4  1  0.500  0.000  0.000  1.0
  Dy  Dy5  1  0.000  0.500  0.000  1.0
  Dy  Dy6  1  0.000  0.500  0.500  1.0
  Dy  Dy7  1  0.500  0.000  0.500  1.0
  I  I8  1  0.039  0.497  0.250  1.0
  I  I9  1  0.539  0.003  0.750  1.0
  I  I10  1  0.461  0.997  0.250  1.0
  I  I11  1  0.961  0.503  0.750  1.0
  I  I12  1  0.785  0.217  0.020  1.0
  I  I13  1  0.285  0.283  0.980  1.0
  I  I14  1  0.715  0.717  0.480  1.0
  I  I15  1  0.215  0.783  0.520  1.0
  I  I16  1  0.215  0.783  0.980  1.0
  I  I17  1  0.715  0.717  0.020  1.0
  I  I18  1  0.285  0.283  0.520  1.0
  I  I19  1  0.785  0.217  0.480  1.0
[/CIF]
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The compound described by CsDyI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent I(1) and six equivalent I(2) atoms. Dy(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. 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 Dy(1) atoms. In the second I site, I(2) is bonded to three equivalent Cs(1) and two equivalent Dy(1) atoms to form a mixture of distorted edge and corner-sharing ICs3Dy2 square pyramids. is represented by the CIF card [CIF]
data_CsDyI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.429
_cell_length_b   8.684
_cell_length_c   12.187
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   891.963
_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  0.982  0.944  0.250  1.0
  Cs  Cs1  1  0.482  0.556  0.750  1.0
  Cs  Cs2  1  0.518  0.444  0.250  1.0
  Cs  Cs3  1  0.018  0.056  0.750  1.0
  Dy  Dy4  1  0.500  0.000  0.000  1.0
  Dy  Dy5  1  0.000  0.500  0.000  1.0
  Dy  Dy6  1  0.000  0.500  0.500  1.0
  Dy  Dy7  1  0.500  0.000  0.500  1.0
  I  I8  1  0.039  0.497  0.250  1.0
  I  I9  1  0.539  0.003  0.750  1.0
  I  I10  1  0.461  0.997  0.250  1.0
  I  I11  1  0.961  0.503  0.750  1.0
  I  I12  1  0.785  0.217  0.020  1.0
  I  I13  1  0.285  0.283  0.980  1.0
  I  I14  1  0.715  0.717  0.480  1.0
  I  I15  1  0.215  0.783  0.520  1.0
  I  I16  1  0.215  0.783  0.980  1.0
  I  I17  1  0.715  0.717  0.020  1.0
  I  I18  1  0.285  0.283  0.520  1.0
  I  I19  1  0.785  0.217  0.480  1.0
[/CIF]
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