The material described by Ba2SrI6 crystallizes in the hexagonal P-62m space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent I(2) and six equivalent I(1) atoms. Sr(1) is bonded in a 9-coordinate geometry to three equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Ba(1) and one Sr(1) atom to form distorted IBa4Sr trigonal bipyramids that share corners with six equivalent I(2)Ba2Sr2 tetrahedra, corners with ten equivalent I(1)Ba4Sr trigonal bipyramids, edges with six equivalent I(2)Ba2Sr2 tetrahedra, and edges with six equivalent I(1)Ba4Sr trigonal bipyramids. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Sr(1) atoms to form IBa2Sr2 tetrahedra that share corners with ten equivalent I(2)Ba2Sr2 tetrahedra, corners with six equivalent I(1)Ba4Sr trigonal bipyramids, edges with two equivalent I(2)Ba2Sr2 tetrahedra, and edges with six equivalent I(1)Ba4Sr trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.228
_cell_length_b   9.228
_cell_length_c   5.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   371.491
_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  0.333  0.667  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.500  1.0
  Sr  Sr2  1  1.000  1.000  0.000  1.0
  I  I3  1  0.000  0.596  1.000  1.0
  I  I4  1  0.000  0.251  0.500  1.0
  I  I5  1  0.404  0.404  1.000  1.0
  I  I6  1  0.251  0.000  0.500  1.0
  I  I7  1  0.749  0.749  0.500  1.0
  I  I8  1  0.596  1.000  0.000  1.0
[/CIF]
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The material described by Ba2SrI6 crystallizes in the hexagonal P-62m space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent I(2) and six equivalent I(1) atoms. Sr(1) is bonded in a 9-coordinate geometry to three equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Ba(1) and one Sr(1) atom to form distorted IBa4Sr trigonal bipyramids that share corners with six equivalent I(2)Ba2Sr2 tetrahedra, corners with ten equivalent I(1)Ba4Sr trigonal bipyramids, edges with six equivalent I(2)Ba2Sr2 tetrahedra, and edges with six equivalent I(1)Ba4Sr trigonal bipyramids. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Sr(1) atoms to form IBa2Sr2 tetrahedra that share corners with ten equivalent I(2)Ba2Sr2 tetrahedra, corners with six equivalent I(1)Ba4Sr trigonal bipyramids, edges with two equivalent I(2)Ba2Sr2 tetrahedra, and edges with six equivalent I(1)Ba4Sr trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.228
_cell_length_b   9.228
_cell_length_c   5.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   371.491
_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  0.333  0.667  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.500  1.0
  Sr  Sr2  1  1.000  1.000  0.000  1.0
  I  I3  1  0.000  0.596  1.000  1.0
  I  I4  1  0.000  0.251  0.500  1.0
  I  I5  1  0.404  0.404  1.000  1.0
  I  I6  1  0.251  0.000  0.500  1.0
  I  I7  1  0.749  0.749  0.500  1.0
  I  I8  1  0.596  1.000  0.000  1.0
[/CIF]
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