The material described by Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form BaI6 octahedra that share corners with two equivalent Ba(2)I6 octahedra, corners with six equivalent Sr(1)I6 octahedra, and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Ba site, Ba(2) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form BaI6 octahedra that share corners with two equivalent Ba(1)I6 octahedra, corners with two equivalent Sr(1)I6 octahedra, corners with four equivalent Ba(2)I6 octahedra, and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form SrI6 octahedra that share corners with two equivalent Ba(2)I6 octahedra, corners with six equivalent Ba(1)I6 octahedra, and edges with two equivalent Ba(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Sr(1) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to two equivalent Ba(2) and one Sr(1) atom. In the third I site, I(3) is bonded in a 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   7.794
_cell_length_b   8.679
_cell_length_c   28.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1940.961
_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  0.000  0.250  0.050  1.0
  Ba  Ba1  1  0.000  0.750  0.284  1.0
  Ba  Ba2  1  0.000  0.250  0.716  1.0
  Ba  Ba3  1  0.000  0.750  0.950  1.0
  Ba  Ba4  1  0.500  0.250  0.216  1.0
  Ba  Ba5  1  0.500  0.250  0.550  1.0
  Ba  Ba6  1  0.500  0.750  0.784  1.0
  Ba  Ba7  1  0.500  0.750  0.450  1.0
  Sr  Sr8  1  0.000  0.250  0.383  1.0
  Sr  Sr9  1  0.000  0.750  0.617  1.0
  Sr  Sr10  1  0.500  0.250  0.883  1.0
  Sr  Sr11  1  0.500  0.750  0.117  1.0
  I  I12  1  0.244  0.584  0.039  1.0
  I  I13  1  0.244  0.084  0.961  1.0
  I  I14  1  0.264  0.585  0.200  1.0
  I  I15  1  0.264  0.085  0.800  1.0
  I  I16  1  0.232  0.565  0.372  1.0
  I  I17  1  0.232  0.065  0.628  1.0
  I  I18  1  0.268  0.565  0.872  1.0
  I  I19  1  0.268  0.065  0.128  1.0
  I  I20  1  0.236  0.085  0.300  1.0
  I  I21  1  0.236  0.585  0.700  1.0
  I  I22  1  0.256  0.084  0.461  1.0
  I  I23  1  0.256  0.584  0.539  1.0
  I  I24  1  0.744  0.416  0.461  1.0
  I  I25  1  0.744  0.916  0.539  1.0
  I  I26  1  0.764  0.415  0.300  1.0
  I  I27  1  0.764  0.915  0.700  1.0
  I  I28  1  0.732  0.435  0.128  1.0
  I  I29  1  0.732  0.935  0.872  1.0
  I  I30  1  0.768  0.435  0.628  1.0
  I  I31  1  0.768  0.935  0.372  1.0
  I  I32  1  0.736  0.915  0.200  1.0
  I  I33  1  0.736  0.415  0.800  1.0
  I  I34  1  0.756  0.916  0.039  1.0
  I  I35  1  0.756  0.416  0.961  1.0
[/CIF]
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The material described by Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form BaI6 octahedra that share corners with two equivalent Ba(2)I6 octahedra, corners with six equivalent Sr(1)I6 octahedra, and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the second Ba site, Ba(2) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form BaI6 octahedra that share corners with two equivalent Ba(1)I6 octahedra, corners with two equivalent Sr(1)I6 octahedra, corners with four equivalent Ba(2)I6 octahedra, and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form SrI6 octahedra that share corners with two equivalent Ba(2)I6 octahedra, corners with six equivalent Ba(1)I6 octahedra, and edges with two equivalent Ba(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Sr(1) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to two equivalent Ba(2) and one Sr(1) atom. In the third I site, I(3) is bonded in a 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   7.794
_cell_length_b   8.679
_cell_length_c   28.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1940.961
_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  0.000  0.250  0.050  1.0
  Ba  Ba1  1  0.000  0.750  0.284  1.0
  Ba  Ba2  1  0.000  0.250  0.716  1.0
  Ba  Ba3  1  0.000  0.750  0.950  1.0
  Ba  Ba4  1  0.500  0.250  0.216  1.0
  Ba  Ba5  1  0.500  0.250  0.550  1.0
  Ba  Ba6  1  0.500  0.750  0.784  1.0
  Ba  Ba7  1  0.500  0.750  0.450  1.0
  Sr  Sr8  1  0.000  0.250  0.383  1.0
  Sr  Sr9  1  0.000  0.750  0.617  1.0
  Sr  Sr10  1  0.500  0.250  0.883  1.0
  Sr  Sr11  1  0.500  0.750  0.117  1.0
  I  I12  1  0.244  0.584  0.039  1.0
  I  I13  1  0.244  0.084  0.961  1.0
  I  I14  1  0.264  0.585  0.200  1.0
  I  I15  1  0.264  0.085  0.800  1.0
  I  I16  1  0.232  0.565  0.372  1.0
  I  I17  1  0.232  0.065  0.628  1.0
  I  I18  1  0.268  0.565  0.872  1.0
  I  I19  1  0.268  0.065  0.128  1.0
  I  I20  1  0.236  0.085  0.300  1.0
  I  I21  1  0.236  0.585  0.700  1.0
  I  I22  1  0.256  0.084  0.461  1.0
  I  I23  1  0.256  0.584  0.539  1.0
  I  I24  1  0.744  0.416  0.461  1.0
  I  I25  1  0.744  0.916  0.539  1.0
  I  I26  1  0.764  0.415  0.300  1.0
  I  I27  1  0.764  0.915  0.700  1.0
  I  I28  1  0.732  0.435  0.128  1.0
  I  I29  1  0.732  0.935  0.872  1.0
  I  I30  1  0.768  0.435  0.628  1.0
  I  I31  1  0.768  0.935  0.372  1.0
  I  I32  1  0.736  0.915  0.200  1.0
  I  I33  1  0.736  0.415  0.800  1.0
  I  I34  1  0.756  0.916  0.039  1.0
  I  I35  1  0.756  0.416  0.961  1.0
[/CIF]
.