The structure described by BaCaI4 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded to one I(2), two equivalent I(1), and four equivalent I(3) atoms to form distorted BaI7 hexagonal pyramids that share corners with two equivalent Ba(1)I7 hexagonal pyramids, corners with six equivalent Ca(1)I6 octahedra, edges with two equivalent Ba(1)I7 hexagonal pyramids, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 36-68°. 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 six equivalent Ba(1)I7 hexagonal pyramids, corners with four equivalent Ca(1)I6 octahedra, and edges with two equivalent Ba(1)I7 hexagonal pyramids. The corner-sharing octahedral tilt angles range from 45-57°. There are three inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form distorted corner-sharing IBa2Ca2 tetrahedra. 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 3-coordinate geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.983
_cell_length_b   11.191
_cell_length_c   11.710
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1046.194
_cell_formula_units_Z   4
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  0.465  0.171  0.250  1.0
  Ba  Ba1  1  0.465  0.329  0.750  1.0
  Ba  Ba2  1  0.535  0.829  0.750  1.0
  Ba  Ba3  1  0.535  0.671  0.250  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.000  0.500  0.000  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.000  0.500  0.500  1.0
  I  I8  1  0.190  0.250  0.000  1.0
  I  I9  1  0.190  0.250  0.500  1.0
  I  I10  1  0.141  0.537  0.250  1.0
  I  I11  1  0.141  0.963  0.750  1.0
  I  I12  1  0.337  0.595  0.586  1.0
  I  I13  1  0.337  0.905  0.086  1.0
  I  I14  1  0.337  0.595  0.914  1.0
  I  I15  1  0.337  0.905  0.414  1.0
  I  I16  1  0.663  0.095  0.586  1.0
  I  I17  1  0.663  0.405  0.086  1.0
  I  I18  1  0.663  0.405  0.414  1.0
  I  I19  1  0.663  0.095  0.914  1.0
  I  I20  1  0.859  0.463  0.750  1.0
  I  I21  1  0.859  0.037  0.250  1.0
  I  I22  1  0.810  0.750  0.000  1.0
  I  I23  1  0.810  0.750  0.500  1.0
[/CIF]
.
The structure described by BaCaI4 crystallizes in the orthorhombic Pbcm space group. Ba(1) is bonded to one I(2), two equivalent I(1), and four equivalent I(3) atoms to form distorted BaI7 hexagonal pyramids that share corners with two equivalent Ba(1)I7 hexagonal pyramids, corners with six equivalent Ca(1)I6 octahedra, edges with two equivalent Ba(1)I7 hexagonal pyramids, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 36-68°. 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 six equivalent Ba(1)I7 hexagonal pyramids, corners with four equivalent Ca(1)I6 octahedra, and edges with two equivalent Ba(1)I7 hexagonal pyramids. The corner-sharing octahedral tilt angles range from 45-57°. There are three inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form distorted corner-sharing IBa2Ca2 tetrahedra. 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 3-coordinate geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.983
_cell_length_b   11.191
_cell_length_c   11.710
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1046.194
_cell_formula_units_Z   4
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  0.465  0.171  0.250  1.0
  Ba  Ba1  1  0.465  0.329  0.750  1.0
  Ba  Ba2  1  0.535  0.829  0.750  1.0
  Ba  Ba3  1  0.535  0.671  0.250  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.000  0.500  0.000  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.000  0.500  0.500  1.0
  I  I8  1  0.190  0.250  0.000  1.0
  I  I9  1  0.190  0.250  0.500  1.0
  I  I10  1  0.141  0.537  0.250  1.0
  I  I11  1  0.141  0.963  0.750  1.0
  I  I12  1  0.337  0.595  0.586  1.0
  I  I13  1  0.337  0.905  0.086  1.0
  I  I14  1  0.337  0.595  0.914  1.0
  I  I15  1  0.337  0.905  0.414  1.0
  I  I16  1  0.663  0.095  0.586  1.0
  I  I17  1  0.663  0.405  0.086  1.0
  I  I18  1  0.663  0.405  0.414  1.0
  I  I19  1  0.663  0.095  0.914  1.0
  I  I20  1  0.859  0.463  0.750  1.0
  I  I21  1  0.859  0.037  0.250  1.0
  I  I22  1  0.810  0.750  0.000  1.0
  I  I23  1  0.810  0.750  0.500  1.0
[/CIF]
.