The material structure described by Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form BaI6 octahedra that share corners with four equivalent Sr(1)I6 octahedra, corners with six equivalent Ba(2)I6 octahedra, and  an edgeedge with one Sr(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the second Ba site, Ba(2) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form BaI6 octahedra that share corners with two equivalent Sr(2)I6 octahedra, corners with six equivalent Ba(1)I6 octahedra, and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent I(2) and three equivalent I(3) atoms to form SrI6 octahedra that share corners with six equivalent Ba(1)I6 octahedra and edges with three equivalent Ba(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the second Sr site, Sr(2) is bonded to six equivalent I(1) atoms to form SrI6 octahedra that share corners with six equivalent Ba(2)I6 octahedra and edges with three equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1), one Ba(2), and one Sr(2) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to one Ba(1), one Ba(2), and one Sr(1) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Sr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.523
_cell_length_b   14.523
_cell_length_c   7.822
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1428.715
_cell_formula_units_Z   3
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  0.639  1.000  1.0
  Ba  Ba1  1  1.000  0.305  0.500  1.0
  Ba  Ba2  1  0.361  0.361  1.000  1.0
  Ba  Ba3  1  0.305  0.000  0.500  1.0
  Ba  Ba4  1  0.695  0.695  0.500  1.0
  Ba  Ba5  1  0.639  1.000  1.000  1.0
  Sr  Sr6  1  0.333  0.667  0.496  1.0
  Sr  Sr7  1  0.000  0.000  1.000  1.0
  Sr  Sr8  1  0.667  0.333  0.504  1.0
  I  I9  1  0.085  0.871  0.761  1.0
  I  I10  1  0.229  0.775  0.252  1.0
  I  I11  1  0.122  0.538  0.742  1.0
  I  I12  1  0.416  0.878  0.742  1.0
  I  I13  1  0.225  0.453  0.252  1.0
  I  I14  1  0.129  0.214  0.761  1.0
  I  I15  1  0.547  0.771  0.252  1.0
  I  I16  1  0.214  0.129  0.239  1.0
  I  I17  1  0.462  0.584  0.742  1.0
  I  I18  1  0.786  0.915  0.761  1.0
  I  I19  1  0.453  0.225  0.748  1.0
  I  I20  1  0.584  0.462  0.258  1.0
  I  I21  1  0.538  0.122  0.258  1.0
  I  I22  1  0.771  0.547  0.748  1.0
  I  I23  1  0.915  0.786  0.239  1.0
  I  I24  1  0.775  0.229  0.748  1.0
  I  I25  1  0.878  0.416  0.258  1.0
  I  I26  1  0.871  0.085  0.239  1.0
[/CIF]
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The material structure described by Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form BaI6 octahedra that share corners with four equivalent Sr(1)I6 octahedra, corners with six equivalent Ba(2)I6 octahedra, and  an edgeedge with one Sr(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the second Ba site, Ba(2) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form BaI6 octahedra that share corners with two equivalent Sr(2)I6 octahedra, corners with six equivalent Ba(1)I6 octahedra, and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 51-58°. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent I(2) and three equivalent I(3) atoms to form SrI6 octahedra that share corners with six equivalent Ba(1)I6 octahedra and edges with three equivalent Ba(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the second Sr site, Sr(2) is bonded to six equivalent I(1) atoms to form SrI6 octahedra that share corners with six equivalent Ba(2)I6 octahedra and edges with three equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1), one Ba(2), and one Sr(2) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to one Ba(1), one Ba(2), and one Sr(1) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Sr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.523
_cell_length_b   14.523
_cell_length_c   7.822
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1428.715
_cell_formula_units_Z   3
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  0.639  1.000  1.0
  Ba  Ba1  1  1.000  0.305  0.500  1.0
  Ba  Ba2  1  0.361  0.361  1.000  1.0
  Ba  Ba3  1  0.305  0.000  0.500  1.0
  Ba  Ba4  1  0.695  0.695  0.500  1.0
  Ba  Ba5  1  0.639  1.000  1.000  1.0
  Sr  Sr6  1  0.333  0.667  0.496  1.0
  Sr  Sr7  1  0.000  0.000  1.000  1.0
  Sr  Sr8  1  0.667  0.333  0.504  1.0
  I  I9  1  0.085  0.871  0.761  1.0
  I  I10  1  0.229  0.775  0.252  1.0
  I  I11  1  0.122  0.538  0.742  1.0
  I  I12  1  0.416  0.878  0.742  1.0
  I  I13  1  0.225  0.453  0.252  1.0
  I  I14  1  0.129  0.214  0.761  1.0
  I  I15  1  0.547  0.771  0.252  1.0
  I  I16  1  0.214  0.129  0.239  1.0
  I  I17  1  0.462  0.584  0.742  1.0
  I  I18  1  0.786  0.915  0.761  1.0
  I  I19  1  0.453  0.225  0.748  1.0
  I  I20  1  0.584  0.462  0.258  1.0
  I  I21  1  0.538  0.122  0.258  1.0
  I  I22  1  0.771  0.547  0.748  1.0
  I  I23  1  0.915  0.786  0.239  1.0
  I  I24  1  0.775  0.229  0.748  1.0
  I  I25  1  0.878  0.416  0.258  1.0
  I  I26  1  0.871  0.085  0.239  1.0
[/CIF]
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