The material described by BaSrI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma 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 eight equivalent Sr(1)I6 octahedra and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Sr(1) is bonded to one I(2), one I(3), and four equivalent I(1) atoms to form SrI6 octahedra that share corners with eight equivalent Ba(1)I6 octahedra and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Sr(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Sr(1) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Sr(1) atom. is represented by the CIF card [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   7.949
_cell_length_c   7.949
_cell_angle_alpha   90.107
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.240
_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  1.000  0.500  1.0
  I  I1  1  0.000  0.311  0.189  1.0
  I  I2  1  0.000  0.689  0.811  1.0
  I  I3  1  0.500  0.795  0.295  1.0
  I  I4  1  0.500  0.205  0.705  1.0
  Sr  Sr5  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by BaSrI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma 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 eight equivalent Sr(1)I6 octahedra and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Sr(1) is bonded to one I(2), one I(3), and four equivalent I(1) atoms to form SrI6 octahedra that share corners with eight equivalent Ba(1)I6 octahedra and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Sr(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Sr(1) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Sr(1) atom. is represented by the CIF card [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   7.949
_cell_length_c   7.949
_cell_angle_alpha   90.107
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.240
_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  1.000  0.500  1.0
  I  I1  1  0.000  0.311  0.189  1.0
  I  I2  1  0.000  0.689  0.811  1.0
  I  I3  1  0.500  0.795  0.295  1.0
  I  I4  1  0.500  0.205  0.705  1.0
  Sr  Sr5  1  0.500  0.500  0.000  1.0
[/CIF]
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