The compound described by BaSr2I6 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(3), and four equivalent I(2) atoms. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Sr(1) atoms. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Sr(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Sr2 trigonal pyramids. In the third I site, I(3) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Sr(1) atoms. is represented by the CIF card [CIF]
data_BaSr2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.113
_cell_length_b   10.113
_cell_length_c   12.017
_cell_angle_alpha   68.262
_cell_angle_beta   68.262
_cell_angle_gamma   48.918
_symmetry_Int_Tables_number   1
_cell_volume   846.261
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.951  0.049  0.250  1.0
  Ba  Ba1  1  0.049  0.951  0.750  1.0
  Sr  Sr2  1  0.411  0.300  0.630  1.0
  Sr  Sr3  1  0.700  0.589  0.870  1.0
  Sr  Sr4  1  0.300  0.411  0.130  1.0
  Sr  Sr5  1  0.589  0.700  0.370  1.0
  I  I6  1  0.945  0.679  0.310  1.0
  I  I7  1  0.786  0.272  0.511  1.0
  I  I8  1  0.497  0.785  0.637  1.0
  I  I9  1  0.679  0.945  0.810  1.0
  I  I10  1  0.272  0.786  0.011  1.0
  I  I11  1  0.215  0.503  0.863  1.0
  I  I12  1  0.785  0.497  0.137  1.0
  I  I13  1  0.728  0.214  0.989  1.0
  I  I14  1  0.321  0.055  0.190  1.0
  I  I15  1  0.503  0.215  0.363  1.0
  I  I16  1  0.214  0.728  0.489  1.0
  I  I17  1  0.055  0.321  0.690  1.0
[/CIF]
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The compound described by BaSr2I6 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(3), and four equivalent I(2) atoms. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Sr(1) atoms. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Sr(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Sr2 trigonal pyramids. In the third I site, I(3) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Sr(1) atoms. is represented by the CIF card [CIF]
data_BaSr2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.113
_cell_length_b   10.113
_cell_length_c   12.017
_cell_angle_alpha   68.262
_cell_angle_beta   68.262
_cell_angle_gamma   48.918
_symmetry_Int_Tables_number   1
_cell_volume   846.261
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.951  0.049  0.250  1.0
  Ba  Ba1  1  0.049  0.951  0.750  1.0
  Sr  Sr2  1  0.411  0.300  0.630  1.0
  Sr  Sr3  1  0.700  0.589  0.870  1.0
  Sr  Sr4  1  0.300  0.411  0.130  1.0
  Sr  Sr5  1  0.589  0.700  0.370  1.0
  I  I6  1  0.945  0.679  0.310  1.0
  I  I7  1  0.786  0.272  0.511  1.0
  I  I8  1  0.497  0.785  0.637  1.0
  I  I9  1  0.679  0.945  0.810  1.0
  I  I10  1  0.272  0.786  0.011  1.0
  I  I11  1  0.215  0.503  0.863  1.0
  I  I12  1  0.785  0.497  0.137  1.0
  I  I13  1  0.728  0.214  0.989  1.0
  I  I14  1  0.321  0.055  0.190  1.0
  I  I15  1  0.503  0.215  0.363  1.0
  I  I16  1  0.214  0.728  0.489  1.0
  I  I17  1  0.055  0.321  0.690  1.0
[/CIF]
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