The structure described by BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. Ba(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form BaI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with eight equivalent Ba(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the CIF card [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.252
_cell_length_b   9.252
_cell_length_c   9.252
_cell_angle_alpha   114.761
_cell_angle_beta   107.155
_cell_angle_gamma   106.631
_symmetry_Int_Tables_number   1
_cell_volume   605.759
_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  0.021  0.750  0.271  1.0
  Ba  Ba1  1  0.979  0.250  0.729  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  I  I4  1  0.299  0.567  0.732  1.0
  I  I5  1  0.214  0.020  0.734  1.0
  I  I6  1  0.786  0.520  0.806  1.0
  I  I7  1  0.664  0.933  0.732  1.0
  I  I8  1  0.336  0.067  0.268  1.0
  I  I9  1  0.786  0.980  0.266  1.0
  I  I10  1  0.214  0.480  0.194  1.0
  I  I11  1  0.701  0.433  0.268  1.0
[/CIF]
.
The structure described by BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. Ba(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form BaI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with eight equivalent Ba(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the CIF card [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.252
_cell_length_b   9.252
_cell_length_c   9.252
_cell_angle_alpha   114.761
_cell_angle_beta   107.155
_cell_angle_gamma   106.631
_symmetry_Int_Tables_number   1
_cell_volume   605.759
_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  0.021  0.750  0.271  1.0
  Ba  Ba1  1  0.979  0.250  0.729  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.000  0.000  1.0
  I  I4  1  0.299  0.567  0.732  1.0
  I  I5  1  0.214  0.020  0.734  1.0
  I  I6  1  0.786  0.520  0.806  1.0
  I  I7  1  0.664  0.933  0.732  1.0
  I  I8  1  0.336  0.067  0.268  1.0
  I  I9  1  0.786  0.980  0.266  1.0
  I  I10  1  0.214  0.480  0.194  1.0
  I  I11  1  0.701  0.433  0.268  1.0
[/CIF]
.