The compound described by BaSr2I6 is trigonal omega-derived structured and crystallizes in the monoclinic P2_1/c space group. 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 pentagonal pyramids and edges with four equivalent Sr(1)I6 pentagonal pyramids. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent Ba(1)I6 octahedra, corners with two equivalent Sr(1)I6 pentagonal pyramids, edges with two equivalent Ba(1)I6 octahedra, and edges with two equivalent Sr(1)I6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 48-76°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a T-shaped geometry to one Ba(1) and two equivalent Sr(1) atoms. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Ba(1) and two equivalent Sr(1) atoms. In the third I site, I(3) is bonded in a T-shaped geometry to one Ba(1) and two equivalent Sr(1) atoms. is represented by the CIF card [CIF]
data_BaSr2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.393
_cell_length_b   7.714
_cell_length_c   15.290
_cell_angle_alpha   64.308
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   892.040
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Sr  Sr2  1  0.601  0.670  0.256  1.0
  Sr  Sr3  1  0.101  0.330  0.244  1.0
  Sr  Sr4  1  0.899  0.670  0.756  1.0
  Sr  Sr5  1  0.399  0.330  0.744  1.0
  I  I6  1  0.325  0.698  0.095  1.0
  I  I7  1  0.807  0.568  0.094  1.0
  I  I8  1  0.426  0.058  0.264  1.0
  I  I9  1  0.926  0.942  0.236  1.0
  I  I10  1  0.307  0.432  0.406  1.0
  I  I11  1  0.825  0.302  0.405  1.0
  I  I12  1  0.175  0.698  0.595  1.0
  I  I13  1  0.693  0.568  0.594  1.0
  I  I14  1  0.074  0.058  0.764  1.0
  I  I15  1  0.574  0.942  0.736  1.0
  I  I16  1  0.193  0.432  0.906  1.0
  I  I17  1  0.675  0.302  0.905  1.0
[/CIF]
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The compound described by BaSr2I6 is trigonal omega-derived structured and crystallizes in the monoclinic P2_1/c space group. 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 pentagonal pyramids and edges with four equivalent Sr(1)I6 pentagonal pyramids. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent Ba(1)I6 octahedra, corners with two equivalent Sr(1)I6 pentagonal pyramids, edges with two equivalent Ba(1)I6 octahedra, and edges with two equivalent Sr(1)I6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 48-76°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a T-shaped geometry to one Ba(1) and two equivalent Sr(1) atoms. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Ba(1) and two equivalent Sr(1) atoms. In the third I site, I(3) is bonded in a T-shaped geometry to one Ba(1) and two equivalent Sr(1) atoms. is represented by the CIF card [CIF]
data_BaSr2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.393
_cell_length_b   7.714
_cell_length_c   15.290
_cell_angle_alpha   64.308
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   892.040
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Sr  Sr2  1  0.601  0.670  0.256  1.0
  Sr  Sr3  1  0.101  0.330  0.244  1.0
  Sr  Sr4  1  0.899  0.670  0.756  1.0
  Sr  Sr5  1  0.399  0.330  0.744  1.0
  I  I6  1  0.325  0.698  0.095  1.0
  I  I7  1  0.807  0.568  0.094  1.0
  I  I8  1  0.426  0.058  0.264  1.0
  I  I9  1  0.926  0.942  0.236  1.0
  I  I10  1  0.307  0.432  0.406  1.0
  I  I11  1  0.825  0.302  0.405  1.0
  I  I12  1  0.175  0.698  0.595  1.0
  I  I13  1  0.693  0.568  0.594  1.0
  I  I14  1  0.074  0.058  0.764  1.0
  I  I15  1  0.574  0.942  0.736  1.0
  I  I16  1  0.193  0.432  0.906  1.0
  I  I17  1  0.675  0.302  0.905  1.0
[/CIF]
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