The material described by BaSrI4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a body-centered cubic geometry to two equivalent I(2) and six equivalent I(1) atoms. Sr(1) is bonded in a body-centered cubic geometry to two equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Ba(1) and one Sr(1) atom to form IBa3Sr tetrahedra that share corners with six equivalent I(2)BaSr3 tetrahedra, corners with ten equivalent I(1)Ba3Sr tetrahedra, edges with three equivalent I(1)Ba3Sr tetrahedra, and edges with three equivalent I(2)BaSr3 tetrahedra. In the second I site, I(2) is bonded to one Ba(1) and three equivalent Sr(1) atoms to form IBaSr3 tetrahedra that share corners with six equivalent I(1)Ba3Sr tetrahedra, corners with ten equivalent I(2)BaSr3 tetrahedra, edges with three equivalent I(1)Ba3Sr tetrahedra, and edges with three equivalent I(2)BaSr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.958
_cell_length_b   9.958
_cell_length_c   9.958
_cell_angle_alpha   34.283
_cell_angle_beta   34.283
_cell_angle_gamma   34.283
_symmetry_Int_Tables_number   1
_cell_volume   279.424
_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  0.500  1.0
  I  I2  1  0.623  0.623  0.623  1.0
  I  I3  1  0.871  0.871  0.871  1.0
  I  I4  1  0.129  0.129  0.129  1.0
  I  I5  1  0.377  0.377  0.377  1.0
[/CIF]
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The material described by BaSrI4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded in a body-centered cubic geometry to two equivalent I(2) and six equivalent I(1) atoms. Sr(1) is bonded in a body-centered cubic geometry to two equivalent I(1) and six equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Ba(1) and one Sr(1) atom to form IBa3Sr tetrahedra that share corners with six equivalent I(2)BaSr3 tetrahedra, corners with ten equivalent I(1)Ba3Sr tetrahedra, edges with three equivalent I(1)Ba3Sr tetrahedra, and edges with three equivalent I(2)BaSr3 tetrahedra. In the second I site, I(2) is bonded to one Ba(1) and three equivalent Sr(1) atoms to form IBaSr3 tetrahedra that share corners with six equivalent I(1)Ba3Sr tetrahedra, corners with ten equivalent I(2)BaSr3 tetrahedra, edges with three equivalent I(1)Ba3Sr tetrahedra, and edges with three equivalent I(2)BaSr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.958
_cell_length_b   9.958
_cell_length_c   9.958
_cell_angle_alpha   34.283
_cell_angle_beta   34.283
_cell_angle_gamma   34.283
_symmetry_Int_Tables_number   1
_cell_volume   279.424
_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  0.500  1.0
  I  I2  1  0.623  0.623  0.623  1.0
  I  I3  1  0.871  0.871  0.871  1.0
  I  I4  1  0.129  0.129  0.129  1.0
  I  I5  1  0.377  0.377  0.377  1.0
[/CIF]
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