The material described by BaSr2I6 is Rutile-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form BaI6 octahedra that share corners with twelve equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles are 51°. Sr(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form SrI6 octahedra that share corners with six equivalent Ba(1)I6 octahedra and edges with three equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent I sites. In the first I site, I(2) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent Sr(1) atoms. In the second I site, I(1) is bonded in a distorted trigonal planar 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   8.366
_cell_length_b   8.373
_cell_length_c   7.484
_cell_angle_alpha   89.954
_cell_angle_beta   89.965
_cell_angle_gamma   119.882
_symmetry_Int_Tables_number   1
_cell_volume   454.553
_cell_formula_units_Z   1
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  0.000  0.000  1.000  1.0
  Sr  Sr1  1  0.333  0.667  0.500  1.0
  Sr  Sr2  1  0.667  0.333  0.500  1.0
  I  I3  1  0.999  0.650  0.746  1.0
  I  I4  1  0.001  0.350  0.254  1.0
  I  I5  1  0.349  0.349  0.746  1.0
  I  I6  1  0.651  0.651  0.253  1.0
  I  I7  1  0.350  0.001  0.254  1.0
  I  I8  1  0.650  1.000  0.747  1.0
[/CIF]
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The material described by BaSr2I6 is Rutile-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form BaI6 octahedra that share corners with twelve equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles are 51°. Sr(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form SrI6 octahedra that share corners with six equivalent Ba(1)I6 octahedra and edges with three equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent I sites. In the first I site, I(2) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent Sr(1) atoms. In the second I site, I(1) is bonded in a distorted trigonal planar 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   8.366
_cell_length_b   8.373
_cell_length_c   7.484
_cell_angle_alpha   89.954
_cell_angle_beta   89.965
_cell_angle_gamma   119.882
_symmetry_Int_Tables_number   1
_cell_volume   454.553
_cell_formula_units_Z   1
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  0.000  0.000  1.000  1.0
  Sr  Sr1  1  0.333  0.667  0.500  1.0
  Sr  Sr2  1  0.667  0.333  0.500  1.0
  I  I3  1  0.999  0.650  0.746  1.0
  I  I4  1  0.001  0.350  0.254  1.0
  I  I5  1  0.349  0.349  0.746  1.0
  I  I6  1  0.651  0.651  0.253  1.0
  I  I7  1  0.350  0.001  0.254  1.0
  I  I8  1  0.650  1.000  0.747  1.0
[/CIF]
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