The material described by BaSrI4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one I(2), one I(3), one I(4), one I(5), one I(6), one I(7), and one I(8) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(3), one I(4), one I(5), one I(7), and one I(8) atom. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one I(1), one I(2), one I(6), one I(7), and two equivalent I(3) atoms to form a mixture of distorted corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the second Sr site, Sr(2) is bonded to one I(1), one I(2), one I(5), one I(8), and two equivalent I(4) atoms to form a mixture of distorted corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Ba(2), one Sr(1), and one Sr(2) atom. In the second I site, I(2) is bonded to one Ba(1), one Ba(2), one Sr(1), and one Sr(2) atom to form distorted edge-sharing IBa2Sr2 tetrahedra. In the third I site, I(3) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Sr(1) atoms. In the fourth I site, I(4) is bonded to one Ba(1), one Ba(2), and two equivalent Sr(2) atoms to form distorted edge-sharing IBa2Sr2 tetrahedra. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(2) atom. In the sixth I site, I(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Sr(1) atom. In the seventh I site, I(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(1) atom. In the eighth I site, I(8) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Sr(2) atom. is represented by the CIF file [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.341
_cell_length_b   10.939
_cell_length_c   21.008
_cell_angle_alpha   65.678
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2374.887
_cell_formula_units_Z   8
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  0.973  0.247  0.154  1.0
  Ba  Ba1  1  0.721  0.689  0.136  1.0
  Ba  Ba2  1  0.473  0.753  0.346  1.0
  Ba  Ba3  1  0.221  0.311  0.364  1.0
  Ba  Ba4  1  0.779  0.689  0.636  1.0
  Ba  Ba5  1  0.527  0.247  0.654  1.0
  Ba  Ba6  1  0.279  0.311  0.864  1.0
  Ba  Ba7  1  0.027  0.753  0.846  1.0
  Sr  Sr8  1  0.450  0.281  0.088  1.0
  Sr  Sr9  1  0.178  0.840  0.082  1.0
  Sr  Sr10  1  0.950  0.719  0.412  1.0
  Sr  Sr11  1  0.678  0.160  0.418  1.0
  Sr  Sr12  1  0.322  0.840  0.582  1.0
  Sr  Sr13  1  0.050  0.281  0.588  1.0
  Sr  Sr14  1  0.822  0.160  0.918  1.0
  Sr  Sr15  1  0.550  0.719  0.912  1.0
  I  I16  1  0.451  0.777  0.050  1.0
  I  I17  1  0.211  0.150  0.058  1.0
  I  I18  1  0.689  0.463  0.046  1.0
  I  I19  1  0.889  0.996  0.092  1.0
  I  I20  1  1.000  0.596  0.101  1.0
  I  I21  1  0.551  0.988  0.187  1.0
  I  I22  1  0.266  0.332  0.196  1.0
  I  I23  1  0.248  0.678  0.248  1.0
  I  I24  1  0.748  0.322  0.252  1.0
  I  I25  1  0.766  0.668  0.304  1.0
  I  I26  1  0.051  0.012  0.313  1.0
  I  I27  1  0.499  0.404  0.399  1.0
  I  I28  1  0.389  0.004  0.408  1.0
  I  I29  1  0.711  0.850  0.442  1.0
  I  I30  1  0.189  0.537  0.454  1.0
  I  I31  1  0.951  0.223  0.450  1.0
  I  I32  1  0.049  0.777  0.550  1.0
  I  I33  1  0.811  0.463  0.546  1.0
  I  I34  1  0.289  0.150  0.558  1.0
  I  I35  1  0.611  0.996  0.592  1.0
  I  I36  1  0.500  0.596  0.601  1.0
  I  I37  1  0.949  0.988  0.687  1.0
  I  I38  1  0.234  0.332  0.696  1.0
  I  I39  1  0.252  0.678  0.748  1.0
  I  I40  1  0.752  0.322  0.752  1.0
  I  I41  1  0.734  0.668  0.804  1.0
  I  I42  1  0.449  0.012  0.813  1.0
  I  I43  1  0.001  0.404  0.899  1.0
  I  I44  1  0.111  0.004  0.908  1.0
  I  I45  1  0.311  0.537  0.954  1.0
  I  I46  1  0.789  0.850  0.942  1.0
  I  I47  1  0.549  0.223  0.950  1.0
[/CIF]
.
The material described by BaSrI4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one I(2), one I(3), one I(4), one I(5), one I(6), one I(7), and one I(8) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(3), one I(4), one I(5), one I(7), and one I(8) atom. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one I(1), one I(2), one I(6), one I(7), and two equivalent I(3) atoms to form a mixture of distorted corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the second Sr site, Sr(2) is bonded to one I(1), one I(2), one I(5), one I(8), and two equivalent I(4) atoms to form a mixture of distorted corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Ba(2), one Sr(1), and one Sr(2) atom. In the second I site, I(2) is bonded to one Ba(1), one Ba(2), one Sr(1), and one Sr(2) atom to form distorted edge-sharing IBa2Sr2 tetrahedra. In the third I site, I(3) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Sr(1) atoms. In the fourth I site, I(4) is bonded to one Ba(1), one Ba(2), and two equivalent Sr(2) atoms to form distorted edge-sharing IBa2Sr2 tetrahedra. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(2) atom. In the sixth I site, I(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Sr(1) atom. In the seventh I site, I(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Sr(1) atom. In the eighth I site, I(8) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Sr(2) atom. is represented by the CIF file [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.341
_cell_length_b   10.939
_cell_length_c   21.008
_cell_angle_alpha   65.678
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2374.887
_cell_formula_units_Z   8
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  0.973  0.247  0.154  1.0
  Ba  Ba1  1  0.721  0.689  0.136  1.0
  Ba  Ba2  1  0.473  0.753  0.346  1.0
  Ba  Ba3  1  0.221  0.311  0.364  1.0
  Ba  Ba4  1  0.779  0.689  0.636  1.0
  Ba  Ba5  1  0.527  0.247  0.654  1.0
  Ba  Ba6  1  0.279  0.311  0.864  1.0
  Ba  Ba7  1  0.027  0.753  0.846  1.0
  Sr  Sr8  1  0.450  0.281  0.088  1.0
  Sr  Sr9  1  0.178  0.840  0.082  1.0
  Sr  Sr10  1  0.950  0.719  0.412  1.0
  Sr  Sr11  1  0.678  0.160  0.418  1.0
  Sr  Sr12  1  0.322  0.840  0.582  1.0
  Sr  Sr13  1  0.050  0.281  0.588  1.0
  Sr  Sr14  1  0.822  0.160  0.918  1.0
  Sr  Sr15  1  0.550  0.719  0.912  1.0
  I  I16  1  0.451  0.777  0.050  1.0
  I  I17  1  0.211  0.150  0.058  1.0
  I  I18  1  0.689  0.463  0.046  1.0
  I  I19  1  0.889  0.996  0.092  1.0
  I  I20  1  1.000  0.596  0.101  1.0
  I  I21  1  0.551  0.988  0.187  1.0
  I  I22  1  0.266  0.332  0.196  1.0
  I  I23  1  0.248  0.678  0.248  1.0
  I  I24  1  0.748  0.322  0.252  1.0
  I  I25  1  0.766  0.668  0.304  1.0
  I  I26  1  0.051  0.012  0.313  1.0
  I  I27  1  0.499  0.404  0.399  1.0
  I  I28  1  0.389  0.004  0.408  1.0
  I  I29  1  0.711  0.850  0.442  1.0
  I  I30  1  0.189  0.537  0.454  1.0
  I  I31  1  0.951  0.223  0.450  1.0
  I  I32  1  0.049  0.777  0.550  1.0
  I  I33  1  0.811  0.463  0.546  1.0
  I  I34  1  0.289  0.150  0.558  1.0
  I  I35  1  0.611  0.996  0.592  1.0
  I  I36  1  0.500  0.596  0.601  1.0
  I  I37  1  0.949  0.988  0.687  1.0
  I  I38  1  0.234  0.332  0.696  1.0
  I  I39  1  0.252  0.678  0.748  1.0
  I  I40  1  0.752  0.322  0.752  1.0
  I  I41  1  0.734  0.668  0.804  1.0
  I  I42  1  0.449  0.012  0.813  1.0
  I  I43  1  0.001  0.404  0.899  1.0
  I  I44  1  0.111  0.004  0.908  1.0
  I  I45  1  0.311  0.537  0.954  1.0
  I  I46  1  0.789  0.850  0.942  1.0
  I  I47  1  0.549  0.223  0.950  1.0
[/CIF]
.