The material structure described by Ba2CaI6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one I(4), one I(5), one I(6), two equivalent I(2), and two equivalent I(3) atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent Ca(1)I6 octahedra,  an edgeedge with one Ca(1)I6 octahedra, and edges with two equivalent Ba(1)I7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 54-64°. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one I(1), one I(2), one I(3), one I(5), two equivalent I(4), and two equivalent I(6) atoms. Ca(1) is bonded to one I(2), one I(3), one I(4), one I(5), and two equivalent I(1) atoms to form CaI6 octahedra that share corners with four equivalent Ba(1)I7 pentagonal bipyramids,  an edgeedge with one Ca(1)I6 octahedra, and  an edgeedge with one Ba(1)I7 pentagonal bipyramid. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded to one Ba(2), two equivalent Ba(1), and one Ca(1) atom to form a mixture of corner and edge-sharing IBa3Ca tetrahedra. In the third I site, I(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ca(1) atom. In the fourth I site, I(4) is bonded to one Ba(1), two equivalent Ba(2), and one Ca(1) atom to form a mixture of distorted corner and edge-sharing IBa3Ca tetrahedra. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the sixth I site, I(6) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.333
_cell_length_b   9.969
_cell_length_c   11.075
_cell_angle_alpha   58.132
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1718.855
_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  0.422  0.219  0.049  1.0
  Ba  Ba1  1  0.922  0.781  0.451  1.0
  Ba  Ba2  1  0.244  0.743  0.507  1.0
  Ba  Ba3  1  0.744  0.257  0.993  1.0
  Ba  Ba4  1  0.256  0.743  0.007  1.0
  Ba  Ba5  1  0.756  0.257  0.493  1.0
  Ba  Ba6  1  0.078  0.219  0.549  1.0
  Ba  Ba7  1  0.578  0.781  0.951  1.0
  Ca  Ca8  1  0.589  0.677  0.523  1.0
  Ca  Ca9  1  0.089  0.323  0.977  1.0
  Ca  Ca10  1  0.911  0.677  0.023  1.0
  Ca  Ca11  1  0.411  0.323  0.477  1.0
  I  I12  1  0.418  0.591  0.548  1.0
  I  I13  1  0.075  0.542  0.628  1.0
  I  I14  1  0.576  0.936  0.186  1.0
  I  I15  1  0.758  0.545  0.606  1.0
  I  I16  1  0.258  0.455  0.894  1.0
  I  I17  1  0.898  0.934  0.095  1.0
  I  I18  1  0.575  0.458  0.872  1.0
  I  I19  1  0.279  0.962  0.155  1.0
  I  I20  1  0.779  0.038  0.345  1.0
  I  I21  1  0.082  0.591  0.048  1.0
  I  I22  1  0.398  0.066  0.405  1.0
  I  I23  1  0.924  0.936  0.686  1.0
  I  I24  1  0.076  0.064  0.314  1.0
  I  I25  1  0.602  0.934  0.595  1.0
  I  I26  1  0.918  0.409  0.952  1.0
  I  I27  1  0.221  0.962  0.655  1.0
  I  I28  1  0.721  0.038  0.845  1.0
  I  I29  1  0.425  0.542  0.128  1.0
  I  I30  1  0.102  0.066  0.905  1.0
  I  I31  1  0.742  0.545  0.106  1.0
  I  I32  1  0.242  0.455  0.394  1.0
  I  I33  1  0.424  0.064  0.814  1.0
  I  I34  1  0.925  0.458  0.372  1.0
  I  I35  1  0.582  0.409  0.452  1.0
[/CIF]
.
The material structure described by Ba2CaI6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one I(4), one I(5), one I(6), two equivalent I(2), and two equivalent I(3) atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent Ca(1)I6 octahedra,  an edgeedge with one Ca(1)I6 octahedra, and edges with two equivalent Ba(1)I7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 54-64°. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one I(1), one I(2), one I(3), one I(5), two equivalent I(4), and two equivalent I(6) atoms. Ca(1) is bonded to one I(2), one I(3), one I(4), one I(5), and two equivalent I(1) atoms to form CaI6 octahedra that share corners with four equivalent Ba(1)I7 pentagonal bipyramids,  an edgeedge with one Ca(1)I6 octahedra, and  an edgeedge with one Ba(1)I7 pentagonal bipyramid. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded to one Ba(2), two equivalent Ba(1), and one Ca(1) atom to form a mixture of corner and edge-sharing IBa3Ca tetrahedra. In the third I site, I(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ca(1) atom. In the fourth I site, I(4) is bonded to one Ba(1), two equivalent Ba(2), and one Ca(1) atom to form a mixture of distorted corner and edge-sharing IBa3Ca tetrahedra. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the sixth I site, I(6) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.333
_cell_length_b   9.969
_cell_length_c   11.075
_cell_angle_alpha   58.132
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1718.855
_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  0.422  0.219  0.049  1.0
  Ba  Ba1  1  0.922  0.781  0.451  1.0
  Ba  Ba2  1  0.244  0.743  0.507  1.0
  Ba  Ba3  1  0.744  0.257  0.993  1.0
  Ba  Ba4  1  0.256  0.743  0.007  1.0
  Ba  Ba5  1  0.756  0.257  0.493  1.0
  Ba  Ba6  1  0.078  0.219  0.549  1.0
  Ba  Ba7  1  0.578  0.781  0.951  1.0
  Ca  Ca8  1  0.589  0.677  0.523  1.0
  Ca  Ca9  1  0.089  0.323  0.977  1.0
  Ca  Ca10  1  0.911  0.677  0.023  1.0
  Ca  Ca11  1  0.411  0.323  0.477  1.0
  I  I12  1  0.418  0.591  0.548  1.0
  I  I13  1  0.075  0.542  0.628  1.0
  I  I14  1  0.576  0.936  0.186  1.0
  I  I15  1  0.758  0.545  0.606  1.0
  I  I16  1  0.258  0.455  0.894  1.0
  I  I17  1  0.898  0.934  0.095  1.0
  I  I18  1  0.575  0.458  0.872  1.0
  I  I19  1  0.279  0.962  0.155  1.0
  I  I20  1  0.779  0.038  0.345  1.0
  I  I21  1  0.082  0.591  0.048  1.0
  I  I22  1  0.398  0.066  0.405  1.0
  I  I23  1  0.924  0.936  0.686  1.0
  I  I24  1  0.076  0.064  0.314  1.0
  I  I25  1  0.602  0.934  0.595  1.0
  I  I26  1  0.918  0.409  0.952  1.0
  I  I27  1  0.221  0.962  0.655  1.0
  I  I28  1  0.721  0.038  0.845  1.0
  I  I29  1  0.425  0.542  0.128  1.0
  I  I30  1  0.102  0.066  0.905  1.0
  I  I31  1  0.742  0.545  0.106  1.0
  I  I32  1  0.242  0.455  0.394  1.0
  I  I33  1  0.424  0.064  0.814  1.0
  I  I34  1  0.925  0.458  0.372  1.0
  I  I35  1  0.582  0.409  0.452  1.0
[/CIF]
.