The material described by BaSrI4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 7-coordinate geometry to one I(1), three equivalent I(3), and three equivalent I(4) atoms. Sr(1) is bonded to one I(3), one I(4), two equivalent I(1), and two equivalent I(2) atoms to form distorted corner-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 20-56°. There are four 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 bent 120 degrees geometry to two equivalent Sr(1) atoms. 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 tetrahedra. In the fourth I site, I(4) is bonded to three equivalent Ba(1) and one Sr(1) atom to form a mixture of corner and edge-sharing IBa3Sr trigonal pyramids. is represented by the CIF card [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.210
_cell_length_b   12.210
_cell_length_c   8.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.804
_symmetry_Int_Tables_number   1
_cell_volume   622.391
_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  0.812  0.188  0.103  1.0
  Ba  Ba1  1  0.188  0.812  0.603  1.0
  Sr  Sr2  1  0.585  0.415  0.005  1.0
  Sr  Sr3  1  0.415  0.585  0.505  1.0
  I  I4  1  0.901  0.099  0.450  1.0
  I  I5  1  0.545  0.455  0.625  1.0
  I  I6  1  0.678  0.322  0.311  1.0
  I  I7  1  0.710  0.290  0.796  1.0
  I  I8  1  0.099  0.901  0.950  1.0
  I  I9  1  0.290  0.710  0.296  1.0
  I  I10  1  0.455  0.545  0.125  1.0
  I  I11  1  0.322  0.678  0.811  1.0
[/CIF]
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The material described by BaSrI4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 7-coordinate geometry to one I(1), three equivalent I(3), and three equivalent I(4) atoms. Sr(1) is bonded to one I(3), one I(4), two equivalent I(1), and two equivalent I(2) atoms to form distorted corner-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 20-56°. There are four 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 bent 120 degrees geometry to two equivalent Sr(1) atoms. 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 tetrahedra. In the fourth I site, I(4) is bonded to three equivalent Ba(1) and one Sr(1) atom to form a mixture of corner and edge-sharing IBa3Sr trigonal pyramids. is represented by the CIF card [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.210
_cell_length_b   12.210
_cell_length_c   8.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.804
_symmetry_Int_Tables_number   1
_cell_volume   622.391
_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  0.812  0.188  0.103  1.0
  Ba  Ba1  1  0.188  0.812  0.603  1.0
  Sr  Sr2  1  0.585  0.415  0.005  1.0
  Sr  Sr3  1  0.415  0.585  0.505  1.0
  I  I4  1  0.901  0.099  0.450  1.0
  I  I5  1  0.545  0.455  0.625  1.0
  I  I6  1  0.678  0.322  0.311  1.0
  I  I7  1  0.710  0.290  0.796  1.0
  I  I8  1  0.099  0.901  0.950  1.0
  I  I9  1  0.290  0.710  0.296  1.0
  I  I10  1  0.455  0.545  0.125  1.0
  I  I11  1  0.322  0.678  0.811  1.0
[/CIF]
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