The material described by BaSrI4 crystallizes in the orthorhombic Pbcn space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. Sr(1) is bonded in a 6-coordinate geometry to two equivalent I(1) and four equivalent I(2) atoms. There are two 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 to two equivalent Ba(1) and two equivalent Sr(1) atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra. is represented by the CIF card [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.187
_cell_length_b   8.363
_cell_length_c   17.403
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1191.431
_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  0.250  0.000  0.132  1.0
  Ba  Ba1  1  0.750  0.000  0.868  1.0
  Ba  Ba2  1  0.250  0.500  0.632  1.0
  Ba  Ba3  1  0.750  0.500  0.368  1.0
  Sr  Sr4  1  0.250  0.000  0.405  1.0
  Sr  Sr5  1  0.750  0.000  0.595  1.0
  Sr  Sr6  1  0.750  0.500  0.095  1.0
  Sr  Sr7  1  0.250  0.500  0.905  1.0
  I  I8  1  0.012  0.163  0.277  1.0
  I  I9  1  0.512  0.163  0.723  1.0
  I  I10  1  0.004  0.246  0.012  1.0
  I  I11  1  0.504  0.246  0.988  1.0
  I  I12  1  0.504  0.254  0.488  1.0
  I  I13  1  0.004  0.254  0.512  1.0
  I  I14  1  0.512  0.337  0.223  1.0
  I  I15  1  0.012  0.337  0.777  1.0
  I  I16  1  0.988  0.663  0.223  1.0
  I  I17  1  0.488  0.663  0.777  1.0
  I  I18  1  0.996  0.746  0.488  1.0
  I  I19  1  0.496  0.746  0.512  1.0
  I  I20  1  0.496  0.754  0.012  1.0
  I  I21  1  0.996  0.754  0.988  1.0
  I  I22  1  0.988  0.837  0.723  1.0
  I  I23  1  0.488  0.837  0.277  1.0
[/CIF]
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The material described by BaSrI4 crystallizes in the orthorhombic Pbcn space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. Sr(1) is bonded in a 6-coordinate geometry to two equivalent I(1) and four equivalent I(2) atoms. There are two 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 to two equivalent Ba(1) and two equivalent Sr(1) atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra. is represented by the CIF card [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.187
_cell_length_b   8.363
_cell_length_c   17.403
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1191.431
_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  0.250  0.000  0.132  1.0
  Ba  Ba1  1  0.750  0.000  0.868  1.0
  Ba  Ba2  1  0.250  0.500  0.632  1.0
  Ba  Ba3  1  0.750  0.500  0.368  1.0
  Sr  Sr4  1  0.250  0.000  0.405  1.0
  Sr  Sr5  1  0.750  0.000  0.595  1.0
  Sr  Sr6  1  0.750  0.500  0.095  1.0
  Sr  Sr7  1  0.250  0.500  0.905  1.0
  I  I8  1  0.012  0.163  0.277  1.0
  I  I9  1  0.512  0.163  0.723  1.0
  I  I10  1  0.004  0.246  0.012  1.0
  I  I11  1  0.504  0.246  0.988  1.0
  I  I12  1  0.504  0.254  0.488  1.0
  I  I13  1  0.004  0.254  0.512  1.0
  I  I14  1  0.512  0.337  0.223  1.0
  I  I15  1  0.012  0.337  0.777  1.0
  I  I16  1  0.988  0.663  0.223  1.0
  I  I17  1  0.488  0.663  0.777  1.0
  I  I18  1  0.996  0.746  0.488  1.0
  I  I19  1  0.496  0.746  0.512  1.0
  I  I20  1  0.496  0.754  0.012  1.0
  I  I21  1  0.996  0.754  0.988  1.0
  I  I22  1  0.988  0.837  0.723  1.0
  I  I23  1  0.488  0.837  0.277  1.0
[/CIF]
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