The crystal structure described by BaCaI4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one I(2), one I(3), one I(4), one I(5), one I(6), one I(7), and one I(8) atom. 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(4), one I(5), one I(6), one I(7), and one I(8) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one I(1), one I(2), one I(6), one I(7), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the second Ca site, Ca(2) is bonded to one I(1), one I(2), one I(5), one I(8), and two equivalent I(4) atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Ba(2), one Ca(1), and one Ca(2) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), and one Ca(2) atom. In the third I site, I(3) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ca(1) atoms. In the fourth I site, I(4) is bonded to one Ba(1), one Ba(2), and two equivalent Ca(2) atoms to form distorted edge-sharing IBa2Ca2 tetrahedra. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ca(2) atom. In the sixth I site, I(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the seventh I site, I(7) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the eighth I site, I(8) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Ca(2) atom. is represented by the CIF file [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.868
_cell_length_b   10.839
_cell_length_c   20.817
_cell_angle_alpha   63.612
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2196.902
_cell_formula_units_Z   8
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  0.972  0.242  0.151  1.0
  Ba  Ba1  1  0.707  0.686  0.143  1.0
  Ba  Ba2  1  0.472  0.758  0.349  1.0
  Ba  Ba3  1  0.207  0.314  0.357  1.0
  Ba  Ba4  1  0.793  0.686  0.643  1.0
  Ba  Ba5  1  0.528  0.242  0.651  1.0
  Ba  Ba6  1  0.293  0.314  0.857  1.0
  Ba  Ba7  1  0.028  0.758  0.849  1.0
  Ca  Ca8  1  0.452  0.276  0.083  1.0
  Ca  Ca9  1  0.166  0.843  0.081  1.0
  Ca  Ca10  1  0.952  0.724  0.417  1.0
  Ca  Ca11  1  0.666  0.157  0.419  1.0
  Ca  Ca12  1  0.334  0.843  0.581  1.0
  Ca  Ca13  1  0.048  0.276  0.583  1.0
  Ca  Ca14  1  0.834  0.157  0.919  1.0
  Ca  Ca15  1  0.548  0.724  0.917  1.0
  I  I16  1  0.431  0.779  0.044  1.0
  I  I17  1  0.224  0.139  0.056  1.0
  I  I18  1  0.679  0.465  0.053  1.0
  I  I19  1  0.896  0.988  0.091  1.0
  I  I20  1  1.000  0.598  0.102  1.0
  I  I21  1  0.567  0.002  0.188  1.0
  I  I22  1  0.281  0.327  0.189  1.0
  I  I23  1  0.258  0.685  0.239  1.0
  I  I24  1  0.758  0.315  0.261  1.0
  I  I25  1  0.781  0.673  0.311  1.0
  I  I26  1  0.067  0.998  0.312  1.0
  I  I27  1  0.500  0.402  0.398  1.0
  I  I28  1  0.396  0.012  0.409  1.0
  I  I29  1  0.724  0.861  0.444  1.0
  I  I30  1  0.179  0.535  0.447  1.0
  I  I31  1  0.931  0.221  0.456  1.0
  I  I32  1  0.069  0.779  0.544  1.0
  I  I33  1  0.821  0.465  0.553  1.0
  I  I34  1  0.276  0.139  0.556  1.0
  I  I35  1  0.604  0.988  0.591  1.0
  I  I36  1  0.500  0.598  0.602  1.0
  I  I37  1  0.933  0.002  0.688  1.0
  I  I38  1  0.219  0.327  0.689  1.0
  I  I39  1  0.242  0.685  0.739  1.0
  I  I40  1  0.742  0.315  0.761  1.0
  I  I41  1  0.719  0.673  0.811  1.0
  I  I42  1  0.433  0.998  0.812  1.0
  I  I43  1  0.000  0.402  0.898  1.0
  I  I44  1  0.104  0.012  0.909  1.0
  I  I45  1  0.321  0.535  0.947  1.0
  I  I46  1  0.776  0.861  0.944  1.0
  I  I47  1  0.569  0.221  0.956  1.0
[/CIF]
.
The crystal structure described by BaCaI4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one I(2), one I(3), one I(4), one I(5), one I(6), one I(7), and one I(8) atom. 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(4), one I(5), one I(6), one I(7), and one I(8) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one I(1), one I(2), one I(6), one I(7), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the second Ca site, Ca(2) is bonded to one I(1), one I(2), one I(5), one I(8), and two equivalent I(4) atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are eight inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Ba(2), one Ca(1), and one Ca(2) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ca(1), and one Ca(2) atom. In the third I site, I(3) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ca(1) atoms. In the fourth I site, I(4) is bonded to one Ba(1), one Ba(2), and two equivalent Ca(2) atoms to form distorted edge-sharing IBa2Ca2 tetrahedra. In the fifth I site, I(5) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ca(2) atom. In the sixth I site, I(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the seventh I site, I(7) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), and one Ca(1) atom. In the eighth I site, I(8) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Ca(2) atom. is represented by the CIF file [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.868
_cell_length_b   10.839
_cell_length_c   20.817
_cell_angle_alpha   63.612
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2196.902
_cell_formula_units_Z   8
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  0.972  0.242  0.151  1.0
  Ba  Ba1  1  0.707  0.686  0.143  1.0
  Ba  Ba2  1  0.472  0.758  0.349  1.0
  Ba  Ba3  1  0.207  0.314  0.357  1.0
  Ba  Ba4  1  0.793  0.686  0.643  1.0
  Ba  Ba5  1  0.528  0.242  0.651  1.0
  Ba  Ba6  1  0.293  0.314  0.857  1.0
  Ba  Ba7  1  0.028  0.758  0.849  1.0
  Ca  Ca8  1  0.452  0.276  0.083  1.0
  Ca  Ca9  1  0.166  0.843  0.081  1.0
  Ca  Ca10  1  0.952  0.724  0.417  1.0
  Ca  Ca11  1  0.666  0.157  0.419  1.0
  Ca  Ca12  1  0.334  0.843  0.581  1.0
  Ca  Ca13  1  0.048  0.276  0.583  1.0
  Ca  Ca14  1  0.834  0.157  0.919  1.0
  Ca  Ca15  1  0.548  0.724  0.917  1.0
  I  I16  1  0.431  0.779  0.044  1.0
  I  I17  1  0.224  0.139  0.056  1.0
  I  I18  1  0.679  0.465  0.053  1.0
  I  I19  1  0.896  0.988  0.091  1.0
  I  I20  1  1.000  0.598  0.102  1.0
  I  I21  1  0.567  0.002  0.188  1.0
  I  I22  1  0.281  0.327  0.189  1.0
  I  I23  1  0.258  0.685  0.239  1.0
  I  I24  1  0.758  0.315  0.261  1.0
  I  I25  1  0.781  0.673  0.311  1.0
  I  I26  1  0.067  0.998  0.312  1.0
  I  I27  1  0.500  0.402  0.398  1.0
  I  I28  1  0.396  0.012  0.409  1.0
  I  I29  1  0.724  0.861  0.444  1.0
  I  I30  1  0.179  0.535  0.447  1.0
  I  I31  1  0.931  0.221  0.456  1.0
  I  I32  1  0.069  0.779  0.544  1.0
  I  I33  1  0.821  0.465  0.553  1.0
  I  I34  1  0.276  0.139  0.556  1.0
  I  I35  1  0.604  0.988  0.591  1.0
  I  I36  1  0.500  0.598  0.602  1.0
  I  I37  1  0.933  0.002  0.688  1.0
  I  I38  1  0.219  0.327  0.689  1.0
  I  I39  1  0.242  0.685  0.739  1.0
  I  I40  1  0.742  0.315  0.761  1.0
  I  I41  1  0.719  0.673  0.811  1.0
  I  I42  1  0.433  0.998  0.812  1.0
  I  I43  1  0.000  0.402  0.898  1.0
  I  I44  1  0.104  0.012  0.909  1.0
  I  I45  1  0.321  0.535  0.947  1.0
  I  I46  1  0.776  0.861  0.944  1.0
  I  I47  1  0.569  0.221  0.956  1.0
[/CIF]
.