The material described by BaSr3I8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. I(1) is bonded to one Ba(1), one Sr(1), and two equivalent Sr(2) atoms to form a mixture of corner and edge-sharing IBaSr3 tetrahedra. is represented by the CIF card [CIF]
data_BaSr3I8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.989
_cell_length_b   9.989
_cell_length_c   9.989
_cell_angle_alpha   131.890
_cell_angle_beta   131.890
_cell_angle_gamma   70.404
_symmetry_Int_Tables_number   1
_cell_volume   541.320
_cell_formula_units_Z   1
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
  Sr  Sr1  1  0.500  0.500  0.000  1.0
  Sr  Sr2  1  0.250  0.750  0.500  1.0
  Sr  Sr3  1  0.750  0.250  0.500  1.0
  I  I4  1  0.873  0.381  0.000  1.0
  I  I5  1  0.381  0.381  0.509  1.0
  I  I6  1  0.619  0.127  0.000  1.0
  I  I7  1  0.127  0.127  0.509  1.0
  I  I8  1  0.873  0.873  0.491  1.0
  I  I9  1  0.381  0.873  0.000  1.0
  I  I10  1  0.127  0.619  0.000  1.0
  I  I11  1  0.619  0.619  0.491  1.0
[/CIF]
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The material described by BaSr3I8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. I(1) is bonded to one Ba(1), one Sr(1), and two equivalent Sr(2) atoms to form a mixture of corner and edge-sharing IBaSr3 tetrahedra. is represented by the CIF card [CIF]
data_BaSr3I8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.989
_cell_length_b   9.989
_cell_length_c   9.989
_cell_angle_alpha   131.890
_cell_angle_beta   131.890
_cell_angle_gamma   70.404
_symmetry_Int_Tables_number   1
_cell_volume   541.320
_cell_formula_units_Z   1
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
  Sr  Sr1  1  0.500  0.500  0.000  1.0
  Sr  Sr2  1  0.250  0.750  0.500  1.0
  Sr  Sr3  1  0.750  0.250  0.500  1.0
  I  I4  1  0.873  0.381  0.000  1.0
  I  I5  1  0.381  0.381  0.509  1.0
  I  I6  1  0.619  0.127  0.000  1.0
  I  I7  1  0.127  0.127  0.509  1.0
  I  I8  1  0.873  0.873  0.491  1.0
  I  I9  1  0.381  0.873  0.000  1.0
  I  I10  1  0.127  0.619  0.000  1.0
  I  I11  1  0.619  0.619  0.491  1.0
[/CIF]
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