The structure described by BaCaI4 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. Ba(1) is bonded to one I(2), one I(3), and four equivalent I(1) 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 46-53°. Ca(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) 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 46-53°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.837
_cell_length_b   7.837
_cell_length_c   4.966
_cell_angle_alpha   89.091
_cell_angle_beta   89.091
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   304.958
_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  0.998  0.998  0.484  1.0
  Ca  Ca1  1  0.499  0.499  0.987  1.0
  I  I2  1  0.797  0.226  0.981  1.0
  I  I3  1  0.226  0.797  0.981  1.0
  I  I4  1  0.683  0.683  0.475  1.0
  I  I5  1  0.315  0.315  0.496  1.0
[/CIF]
.
The structure described by BaCaI4 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. Ba(1) is bonded to one I(2), one I(3), and four equivalent I(1) 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 46-53°. Ca(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) 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 46-53°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.837
_cell_length_b   7.837
_cell_length_c   4.966
_cell_angle_alpha   89.091
_cell_angle_beta   89.091
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   304.958
_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  0.998  0.998  0.484  1.0
  Ca  Ca1  1  0.499  0.499  0.987  1.0
  I  I2  1  0.797  0.226  0.981  1.0
  I  I3  1  0.226  0.797  0.981  1.0
  I  I4  1  0.683  0.683  0.475  1.0
  I  I5  1  0.315  0.315  0.496  1.0
[/CIF]
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