The structure described by CsTmI3 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(2) and six equivalent I(1) atoms. Tm(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Cs(1) and two equivalent Tm(1) atoms to form a mixture of distorted corner and edge-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and two equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_CsTmI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.327
_cell_length_b   8.702
_cell_length_c   12.145
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   880.107
_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  0.029  0.434  0.250  1.0
  Cs  Cs1  1  0.971  0.566  0.750  1.0
  Cs  Cs2  1  0.529  0.066  0.750  1.0
  Cs  Cs3  1  0.471  0.934  0.250  1.0
  Tm  Tm4  1  0.000  0.000  0.000  1.0
  Tm  Tm5  1  0.500  0.500  0.000  1.0
  Tm  Tm6  1  0.000  0.000  0.500  1.0
  Tm  Tm7  1  0.500  0.500  0.500  1.0
  I  I8  1  0.286  0.217  0.025  1.0
  I  I9  1  0.714  0.783  0.975  1.0
  I  I10  1  0.786  0.283  0.975  1.0
  I  I11  1  0.714  0.783  0.525  1.0
  I  I12  1  0.214  0.717  0.025  1.0
  I  I13  1  0.286  0.217  0.475  1.0
  I  I14  1  0.214  0.717  0.475  1.0
  I  I15  1  0.786  0.283  0.525  1.0
  I  I16  1  0.560  0.498  0.250  1.0
  I  I17  1  0.440  0.502  0.750  1.0
  I  I18  1  0.060  0.002  0.750  1.0
  I  I19  1  0.940  0.998  0.250  1.0
[/CIF]
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The structure described by CsTmI3 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(2) and six equivalent I(1) atoms. Tm(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Cs(1) and two equivalent Tm(1) atoms to form a mixture of distorted corner and edge-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and two equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_CsTmI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.327
_cell_length_b   8.702
_cell_length_c   12.145
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   880.107
_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  0.029  0.434  0.250  1.0
  Cs  Cs1  1  0.971  0.566  0.750  1.0
  Cs  Cs2  1  0.529  0.066  0.750  1.0
  Cs  Cs3  1  0.471  0.934  0.250  1.0
  Tm  Tm4  1  0.000  0.000  0.000  1.0
  Tm  Tm5  1  0.500  0.500  0.000  1.0
  Tm  Tm6  1  0.000  0.000  0.500  1.0
  Tm  Tm7  1  0.500  0.500  0.500  1.0
  I  I8  1  0.286  0.217  0.025  1.0
  I  I9  1  0.714  0.783  0.975  1.0
  I  I10  1  0.786  0.283  0.975  1.0
  I  I11  1  0.714  0.783  0.525  1.0
  I  I12  1  0.214  0.717  0.025  1.0
  I  I13  1  0.286  0.217  0.475  1.0
  I  I14  1  0.214  0.717  0.475  1.0
  I  I15  1  0.786  0.283  0.525  1.0
  I  I16  1  0.560  0.498  0.250  1.0
  I  I17  1  0.440  0.502  0.750  1.0
  I  I18  1  0.060  0.002  0.750  1.0
  I  I19  1  0.940  0.998  0.250  1.0
[/CIF]
.