The material structure described by Ba2SrI6 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one I(5), two equivalent I(1), two equivalent I(2), and two equivalent I(6) atoms to form a mixture of distorted edge and corner-sharing BaI7 pentagonal bipyramids. In the second Ba site, Ba(2) is bonded to one I(1), one I(2), one I(3), one I(5), one I(6), and two equivalent I(4) atoms to form a mixture of distorted edge and corner-sharing BaI7 pentagonal bipyramids. Sr(1) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(4), one I(5), one I(6), and two equivalent I(3) atoms. There are six inequivalent I sites. In the first I site, I(1) is bonded to one Ba(2), two equivalent Ba(1), and one Sr(1) atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the second I site, I(2) is bonded to one Ba(2), two equivalent Ba(1), and one Sr(1) atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the third I site, I(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2) and two equivalent Sr(1) atoms. In the fourth I site, I(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2) and one Sr(1) atom. In the fifth I site, I(5) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(1) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Sr(1) atom. is represented by the CIF card [CIF]
data_Ba2SrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.296
_cell_length_b   8.598
_cell_length_c   25.096
_cell_angle_alpha   87.205
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1788.055
_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
  Ba  Ba0  1  0.445  0.770  0.739  1.0
  Ba  Ba1  1  0.020  0.673  0.908  1.0
  Ba  Ba2  1  0.055  0.770  0.239  1.0
  Ba  Ba3  1  0.480  0.673  0.408  1.0
  Ba  Ba4  1  0.520  0.327  0.592  1.0
  Ba  Ba5  1  0.945  0.230  0.761  1.0
  Ba  Ba6  1  0.980  0.327  0.092  1.0
  Ba  Ba7  1  0.555  0.230  0.261  1.0
  Sr  Sr8  1  0.965  0.842  0.589  1.0
  Sr  Sr9  1  0.535  0.842  0.089  1.0
  Sr  Sr10  1  0.465  0.158  0.911  1.0
  Sr  Sr11  1  0.035  0.158  0.411  1.0
  I  I12  1  0.212  0.975  0.828  1.0
  I  I13  1  0.713  0.924  0.840  1.0
  I  I14  1  0.298  0.867  0.985  1.0
  I  I15  1  0.288  0.975  0.328  1.0
  I  I16  1  0.787  0.924  0.340  1.0
  I  I17  1  0.202  0.867  0.485  1.0
  I  I18  1  0.709  0.637  0.522  1.0
  I  I19  1  0.235  0.587  0.640  1.0
  I  I20  1  0.749  0.532  0.687  1.0
  I  I21  1  0.249  0.468  0.813  1.0
  I  I22  1  0.791  0.637  0.022  1.0
  I  I23  1  0.735  0.413  0.860  1.0
  I  I24  1  0.265  0.587  0.140  1.0
  I  I25  1  0.209  0.363  0.978  1.0
  I  I26  1  0.751  0.532  0.187  1.0
  I  I27  1  0.251  0.468  0.313  1.0
  I  I28  1  0.765  0.413  0.360  1.0
  I  I29  1  0.291  0.363  0.478  1.0
  I  I30  1  0.798  0.133  0.515  1.0
  I  I31  1  0.213  0.076  0.660  1.0
  I  I32  1  0.712  0.025  0.672  1.0
  I  I33  1  0.702  0.133  0.015  1.0
  I  I34  1  0.287  0.076  0.160  1.0
  I  I35  1  0.788  0.025  0.172  1.0
[/CIF]
.
The material structure described by Ba2SrI6 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one I(5), two equivalent I(1), two equivalent I(2), and two equivalent I(6) atoms to form a mixture of distorted edge and corner-sharing BaI7 pentagonal bipyramids. In the second Ba site, Ba(2) is bonded to one I(1), one I(2), one I(3), one I(5), one I(6), and two equivalent I(4) atoms to form a mixture of distorted edge and corner-sharing BaI7 pentagonal bipyramids. Sr(1) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(4), one I(5), one I(6), and two equivalent I(3) atoms. There are six inequivalent I sites. In the first I site, I(1) is bonded to one Ba(2), two equivalent Ba(1), and one Sr(1) atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the second I site, I(2) is bonded to one Ba(2), two equivalent Ba(1), and one Sr(1) atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the third I site, I(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2) and two equivalent Sr(1) atoms. In the fourth I site, I(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(2) and one Sr(1) atom. In the fifth I site, I(5) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(1) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Sr(1) atom. is represented by the CIF card [CIF]
data_Ba2SrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.296
_cell_length_b   8.598
_cell_length_c   25.096
_cell_angle_alpha   87.205
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1788.055
_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
  Ba  Ba0  1  0.445  0.770  0.739  1.0
  Ba  Ba1  1  0.020  0.673  0.908  1.0
  Ba  Ba2  1  0.055  0.770  0.239  1.0
  Ba  Ba3  1  0.480  0.673  0.408  1.0
  Ba  Ba4  1  0.520  0.327  0.592  1.0
  Ba  Ba5  1  0.945  0.230  0.761  1.0
  Ba  Ba6  1  0.980  0.327  0.092  1.0
  Ba  Ba7  1  0.555  0.230  0.261  1.0
  Sr  Sr8  1  0.965  0.842  0.589  1.0
  Sr  Sr9  1  0.535  0.842  0.089  1.0
  Sr  Sr10  1  0.465  0.158  0.911  1.0
  Sr  Sr11  1  0.035  0.158  0.411  1.0
  I  I12  1  0.212  0.975  0.828  1.0
  I  I13  1  0.713  0.924  0.840  1.0
  I  I14  1  0.298  0.867  0.985  1.0
  I  I15  1  0.288  0.975  0.328  1.0
  I  I16  1  0.787  0.924  0.340  1.0
  I  I17  1  0.202  0.867  0.485  1.0
  I  I18  1  0.709  0.637  0.522  1.0
  I  I19  1  0.235  0.587  0.640  1.0
  I  I20  1  0.749  0.532  0.687  1.0
  I  I21  1  0.249  0.468  0.813  1.0
  I  I22  1  0.791  0.637  0.022  1.0
  I  I23  1  0.735  0.413  0.860  1.0
  I  I24  1  0.265  0.587  0.140  1.0
  I  I25  1  0.209  0.363  0.978  1.0
  I  I26  1  0.751  0.532  0.187  1.0
  I  I27  1  0.251  0.468  0.313  1.0
  I  I28  1  0.765  0.413  0.360  1.0
  I  I29  1  0.291  0.363  0.478  1.0
  I  I30  1  0.798  0.133  0.515  1.0
  I  I31  1  0.213  0.076  0.660  1.0
  I  I32  1  0.712  0.025  0.672  1.0
  I  I33  1  0.702  0.133  0.015  1.0
  I  I34  1  0.287  0.076  0.160  1.0
  I  I35  1  0.788  0.025  0.172  1.0
[/CIF]
.