The material structure described by BaSr2I6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to one I(2), one I(3), one I(4), one I(5), two equivalent I(1), and two equivalent I(6) atoms. There are two inequivalent Sr sites. In the first Sr site, 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. In the second Sr site, Sr(2) is bonded to one I(3), one I(4), one I(5), one I(6), and two equivalent I(2) atoms to form distorted corner-sharing SrI6 pentagonal pyramids. There are six inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Sr(1) atom. In the second I site, I(2) is bonded to one Ba(1), one Sr(1), and two equivalent Sr(2) atoms to form distorted corner-sharing IBaSr3 trigonal pyramids. In the third I site, I(3) is bonded to one Ba(1), one Sr(2), and two equivalent Sr(1) atoms to form a mixture of corner and edge-sharing IBaSr3 trigonal pyramids. In the fourth I site, I(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Sr(1), and one Sr(2) atom. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Sr(1), and one Sr(2) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Sr(1), and one Sr(2) atom. is represented by the CIF card [CIF]
data_BaSr2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.981
_cell_length_b   9.988
_cell_length_c   18.229
_cell_angle_alpha   63.061
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1620.153
_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  0.690  0.914  0.415  1.0
  Ba  Ba1  1  0.190  0.086  0.085  1.0
  Ba  Ba2  1  0.810  0.914  0.915  1.0
  Ba  Ba3  1  0.310  0.086  0.585  1.0
  Sr  Sr4  1  0.664  0.312  0.081  1.0
  Sr  Sr5  1  0.960  0.626  0.743  1.0
  Sr  Sr6  1  0.460  0.374  0.757  1.0
  Sr  Sr7  1  0.164  0.688  0.419  1.0
  Sr  Sr8  1  0.836  0.312  0.581  1.0
  Sr  Sr9  1  0.540  0.626  0.243  1.0
  Sr  Sr10  1  0.040  0.374  0.257  1.0
  Sr  Sr11  1  0.336  0.688  0.919  1.0
  I  I12  1  0.346  0.950  0.437  1.0
  I  I13  1  0.306  0.693  0.724  1.0
  I  I14  1  0.670  0.614  0.878  1.0
  I  I15  1  0.971  0.773  0.543  1.0
  I  I16  1  0.094  0.444  0.922  1.0
  I  I17  1  0.019  0.035  0.274  1.0
  I  I18  1  0.519  0.965  0.226  1.0
  I  I19  1  0.471  0.227  0.957  1.0
  I  I20  1  0.594  0.556  0.578  1.0
  I  I21  1  0.170  0.386  0.622  1.0
  I  I22  1  0.806  0.307  0.776  1.0
  I  I23  1  0.846  0.050  0.063  1.0
  I  I24  1  0.154  0.950  0.937  1.0
  I  I25  1  0.194  0.693  0.224  1.0
  I  I26  1  0.830  0.614  0.378  1.0
  I  I27  1  0.406  0.444  0.422  1.0
  I  I28  1  0.529  0.773  0.043  1.0
  I  I29  1  0.481  0.035  0.774  1.0
  I  I30  1  0.981  0.965  0.726  1.0
  I  I31  1  0.906  0.556  0.078  1.0
  I  I32  1  0.029  0.227  0.457  1.0
  I  I33  1  0.330  0.386  0.122  1.0
  I  I34  1  0.694  0.307  0.276  1.0
  I  I35  1  0.654  0.050  0.563  1.0
[/CIF]
.
The material structure described by BaSr2I6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to one I(2), one I(3), one I(4), one I(5), two equivalent I(1), and two equivalent I(6) atoms. There are two inequivalent Sr sites. In the first Sr site, 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. In the second Sr site, Sr(2) is bonded to one I(3), one I(4), one I(5), one I(6), and two equivalent I(2) atoms to form distorted corner-sharing SrI6 pentagonal pyramids. There are six inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Sr(1) atom. In the second I site, I(2) is bonded to one Ba(1), one Sr(1), and two equivalent Sr(2) atoms to form distorted corner-sharing IBaSr3 trigonal pyramids. In the third I site, I(3) is bonded to one Ba(1), one Sr(2), and two equivalent Sr(1) atoms to form a mixture of corner and edge-sharing IBaSr3 trigonal pyramids. In the fourth I site, I(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Sr(1), and one Sr(2) atom. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Sr(1), and one Sr(2) atom. In the sixth I site, I(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Sr(1), and one Sr(2) atom. is represented by the CIF card [CIF]
data_BaSr2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.981
_cell_length_b   9.988
_cell_length_c   18.229
_cell_angle_alpha   63.061
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1620.153
_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  0.690  0.914  0.415  1.0
  Ba  Ba1  1  0.190  0.086  0.085  1.0
  Ba  Ba2  1  0.810  0.914  0.915  1.0
  Ba  Ba3  1  0.310  0.086  0.585  1.0
  Sr  Sr4  1  0.664  0.312  0.081  1.0
  Sr  Sr5  1  0.960  0.626  0.743  1.0
  Sr  Sr6  1  0.460  0.374  0.757  1.0
  Sr  Sr7  1  0.164  0.688  0.419  1.0
  Sr  Sr8  1  0.836  0.312  0.581  1.0
  Sr  Sr9  1  0.540  0.626  0.243  1.0
  Sr  Sr10  1  0.040  0.374  0.257  1.0
  Sr  Sr11  1  0.336  0.688  0.919  1.0
  I  I12  1  0.346  0.950  0.437  1.0
  I  I13  1  0.306  0.693  0.724  1.0
  I  I14  1  0.670  0.614  0.878  1.0
  I  I15  1  0.971  0.773  0.543  1.0
  I  I16  1  0.094  0.444  0.922  1.0
  I  I17  1  0.019  0.035  0.274  1.0
  I  I18  1  0.519  0.965  0.226  1.0
  I  I19  1  0.471  0.227  0.957  1.0
  I  I20  1  0.594  0.556  0.578  1.0
  I  I21  1  0.170  0.386  0.622  1.0
  I  I22  1  0.806  0.307  0.776  1.0
  I  I23  1  0.846  0.050  0.063  1.0
  I  I24  1  0.154  0.950  0.937  1.0
  I  I25  1  0.194  0.693  0.224  1.0
  I  I26  1  0.830  0.614  0.378  1.0
  I  I27  1  0.406  0.444  0.422  1.0
  I  I28  1  0.529  0.773  0.043  1.0
  I  I29  1  0.481  0.035  0.774  1.0
  I  I30  1  0.981  0.965  0.726  1.0
  I  I31  1  0.906  0.556  0.078  1.0
  I  I32  1  0.029  0.227  0.457  1.0
  I  I33  1  0.330  0.386  0.122  1.0
  I  I34  1  0.694  0.307  0.276  1.0
  I  I35  1  0.654  0.050  0.563  1.0
[/CIF]
.