The compound described by CsBaI3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent I(2), three equivalent I(1), and four equivalent I(3) atoms. Ba(1) is bonded to one I(3), two equivalent I(1), and three equivalent I(2) atoms to form edge-sharing BaI6 octahedra. There are three 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 Ba(1) atoms. In the second I site, I(2) is bonded to two equivalent Cs(1) and three equivalent Ba(1) atoms to form distorted ICs2Ba3 trigonal bipyramids that share corners with three equivalent I(3)Cs4Ba square pyramids, corners with four equivalent I(2)Cs2Ba3 trigonal bipyramids, edges with four equivalent I(3)Cs4Ba square pyramids, and edges with two equivalent I(2)Cs2Ba3 trigonal bipyramids. In the third I site, I(3) is bonded to four equivalent Cs(1) and one Ba(1) atom to form ICs4Ba square pyramids that share corners with four equivalent I(3)Cs4Ba square pyramids, corners with three equivalent I(2)Cs2Ba3 trigonal bipyramids, edges with four equivalent I(3)Cs4Ba square pyramids, and edges with four equivalent I(2)Cs2Ba3 trigonal bipyramids. is represented by the CIF card [CIF]
data_CsBaI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.277
_cell_length_b   10.581
_cell_length_c   18.511
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1033.614
_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  0.750  0.584  0.176  1.0
  Cs  Cs1  1  0.250  0.416  0.824  1.0
  Cs  Cs2  1  0.750  0.084  0.324  1.0
  Cs  Cs3  1  0.250  0.916  0.676  1.0
  Ba  Ba4  1  0.250  0.674  0.439  1.0
  Ba  Ba5  1  0.750  0.326  0.561  1.0
  Ba  Ba6  1  0.250  0.174  0.061  1.0
  Ba  Ba7  1  0.750  0.826  0.939  1.0
  I  I8  1  0.750  0.844  0.511  1.0
  I  I9  1  0.250  0.156  0.489  1.0
  I  I10  1  0.750  0.344  0.989  1.0
  I  I11  1  0.250  0.656  0.011  1.0
  I  I12  1  0.250  0.527  0.609  1.0
  I  I13  1  0.750  0.473  0.391  1.0
  I  I14  1  0.250  0.027  0.891  1.0
  I  I15  1  0.750  0.973  0.109  1.0
  I  I16  1  0.250  0.811  0.275  1.0
  I  I17  1  0.750  0.189  0.725  1.0
  I  I18  1  0.250  0.311  0.225  1.0
  I  I19  1  0.750  0.689  0.775  1.0
[/CIF]
.
The compound described by CsBaI3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent I(2), three equivalent I(1), and four equivalent I(3) atoms. Ba(1) is bonded to one I(3), two equivalent I(1), and three equivalent I(2) atoms to form edge-sharing BaI6 octahedra. There are three 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 Ba(1) atoms. In the second I site, I(2) is bonded to two equivalent Cs(1) and three equivalent Ba(1) atoms to form distorted ICs2Ba3 trigonal bipyramids that share corners with three equivalent I(3)Cs4Ba square pyramids, corners with four equivalent I(2)Cs2Ba3 trigonal bipyramids, edges with four equivalent I(3)Cs4Ba square pyramids, and edges with two equivalent I(2)Cs2Ba3 trigonal bipyramids. In the third I site, I(3) is bonded to four equivalent Cs(1) and one Ba(1) atom to form ICs4Ba square pyramids that share corners with four equivalent I(3)Cs4Ba square pyramids, corners with three equivalent I(2)Cs2Ba3 trigonal bipyramids, edges with four equivalent I(3)Cs4Ba square pyramids, and edges with four equivalent I(2)Cs2Ba3 trigonal bipyramids. is represented by the CIF card [CIF]
data_CsBaI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.277
_cell_length_b   10.581
_cell_length_c   18.511
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1033.614
_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  0.750  0.584  0.176  1.0
  Cs  Cs1  1  0.250  0.416  0.824  1.0
  Cs  Cs2  1  0.750  0.084  0.324  1.0
  Cs  Cs3  1  0.250  0.916  0.676  1.0
  Ba  Ba4  1  0.250  0.674  0.439  1.0
  Ba  Ba5  1  0.750  0.326  0.561  1.0
  Ba  Ba6  1  0.250  0.174  0.061  1.0
  Ba  Ba7  1  0.750  0.826  0.939  1.0
  I  I8  1  0.750  0.844  0.511  1.0
  I  I9  1  0.250  0.156  0.489  1.0
  I  I10  1  0.750  0.344  0.989  1.0
  I  I11  1  0.250  0.656  0.011  1.0
  I  I12  1  0.250  0.527  0.609  1.0
  I  I13  1  0.750  0.473  0.391  1.0
  I  I14  1  0.250  0.027  0.891  1.0
  I  I15  1  0.750  0.973  0.109  1.0
  I  I16  1  0.250  0.811  0.275  1.0
  I  I17  1  0.750  0.189  0.725  1.0
  I  I18  1  0.250  0.311  0.225  1.0
  I  I19  1  0.750  0.689  0.775  1.0
[/CIF]
.