The compound described by Ba2SrI6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(1), three equivalent I(2), and three equivalent I(3) atoms. Sr(1) is bonded in an octahedral geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Sr(1) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Sr(1) atom. In the third I site, I(3) is bonded to three equivalent Ba(1) and one Sr(1) atom to form a mixture of distorted corner and edge-sharing IBa3Sr trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.152
_cell_length_b   7.856
_cell_length_c   13.748
_cell_angle_alpha   56.423
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   823.463
_cell_formula_units_Z   2
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  0.888  0.789  0.753  1.0
  Ba  Ba1  1  0.112  0.211  0.247  1.0
  Ba  Ba2  1  0.612  0.789  0.253  1.0
  Ba  Ba3  1  0.388  0.211  0.747  1.0
  Sr  Sr4  1  0.500  0.500  0.000  1.0
  Sr  Sr5  1  0.000  0.500  0.500  1.0
  I  I6  1  0.960  0.631  0.234  1.0
  I  I7  1  0.683  0.275  0.560  1.0
  I  I8  1  0.676  0.910  0.933  1.0
  I  I9  1  0.176  0.090  0.567  1.0
  I  I10  1  0.183  0.725  0.940  1.0
  I  I11  1  0.460  0.369  0.266  1.0
  I  I12  1  0.540  0.631  0.734  1.0
  I  I13  1  0.817  0.275  0.060  1.0
  I  I14  1  0.824  0.910  0.433  1.0
  I  I15  1  0.324  0.090  0.067  1.0
  I  I16  1  0.317  0.725  0.440  1.0
  I  I17  1  0.040  0.369  0.766  1.0
[/CIF]
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The compound described by Ba2SrI6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(1), three equivalent I(2), and three equivalent I(3) atoms. Sr(1) is bonded in an octahedral geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Sr(1) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Sr(1) atom. In the third I site, I(3) is bonded to three equivalent Ba(1) and one Sr(1) atom to form a mixture of distorted corner and edge-sharing IBa3Sr trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.152
_cell_length_b   7.856
_cell_length_c   13.748
_cell_angle_alpha   56.423
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   823.463
_cell_formula_units_Z   2
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  0.888  0.789  0.753  1.0
  Ba  Ba1  1  0.112  0.211  0.247  1.0
  Ba  Ba2  1  0.612  0.789  0.253  1.0
  Ba  Ba3  1  0.388  0.211  0.747  1.0
  Sr  Sr4  1  0.500  0.500  0.000  1.0
  Sr  Sr5  1  0.000  0.500  0.500  1.0
  I  I6  1  0.960  0.631  0.234  1.0
  I  I7  1  0.683  0.275  0.560  1.0
  I  I8  1  0.676  0.910  0.933  1.0
  I  I9  1  0.176  0.090  0.567  1.0
  I  I10  1  0.183  0.725  0.940  1.0
  I  I11  1  0.460  0.369  0.266  1.0
  I  I12  1  0.540  0.631  0.734  1.0
  I  I13  1  0.817  0.275  0.060  1.0
  I  I14  1  0.824  0.910  0.433  1.0
  I  I15  1  0.324  0.090  0.067  1.0
  I  I16  1  0.317  0.725  0.440  1.0
  I  I17  1  0.040  0.369  0.766  1.0
[/CIF]
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