The structure described by BaCaI4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. Ca(1) is bonded in a distorted tetrahedral geometry to two equivalent I(1) and two equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a 3-coordinate 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   9.091
_cell_length_b   11.118
_cell_length_c   11.478
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1160.125
_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  0.181  0.750  0.750  1.0
  Ba  Ba1  1  0.319  0.750  0.250  1.0
  Ba  Ba2  1  0.681  0.250  0.750  1.0
  Ba  Ba3  1  0.819  0.250  0.250  1.0
  Ca  Ca4  1  0.250  0.183  0.000  1.0
  Ca  Ca5  1  0.250  0.317  0.500  1.0
  Ca  Ca6  1  0.750  0.683  0.500  1.0
  Ca  Ca7  1  0.750  0.817  0.000  1.0
  I  I8  1  0.037  0.690  0.033  1.0
  I  I9  1  0.037  0.810  0.467  1.0
  I  I10  1  0.145  0.044  0.208  1.0
  I  I11  1  0.145  0.456  0.292  1.0
  I  I12  1  0.355  0.044  0.792  1.0
  I  I13  1  0.355  0.456  0.708  1.0
  I  I14  1  0.463  0.810  0.533  1.0
  I  I15  1  0.463  0.690  0.967  1.0
  I  I16  1  0.537  0.310  0.033  1.0
  I  I17  1  0.537  0.190  0.467  1.0
  I  I18  1  0.645  0.544  0.292  1.0
  I  I19  1  0.645  0.956  0.208  1.0
  I  I20  1  0.855  0.544  0.708  1.0
  I  I21  1  0.855  0.956  0.792  1.0
  I  I22  1  0.963  0.190  0.533  1.0
  I  I23  1  0.963  0.310  0.967  1.0
[/CIF]
.
The structure described by BaCaI4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. Ca(1) is bonded in a distorted tetrahedral geometry to two equivalent I(1) and two equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a 3-coordinate 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   9.091
_cell_length_b   11.118
_cell_length_c   11.478
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1160.125
_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  0.181  0.750  0.750  1.0
  Ba  Ba1  1  0.319  0.750  0.250  1.0
  Ba  Ba2  1  0.681  0.250  0.750  1.0
  Ba  Ba3  1  0.819  0.250  0.250  1.0
  Ca  Ca4  1  0.250  0.183  0.000  1.0
  Ca  Ca5  1  0.250  0.317  0.500  1.0
  Ca  Ca6  1  0.750  0.683  0.500  1.0
  Ca  Ca7  1  0.750  0.817  0.000  1.0
  I  I8  1  0.037  0.690  0.033  1.0
  I  I9  1  0.037  0.810  0.467  1.0
  I  I10  1  0.145  0.044  0.208  1.0
  I  I11  1  0.145  0.456  0.292  1.0
  I  I12  1  0.355  0.044  0.792  1.0
  I  I13  1  0.355  0.456  0.708  1.0
  I  I14  1  0.463  0.810  0.533  1.0
  I  I15  1  0.463  0.690  0.967  1.0
  I  I16  1  0.537  0.310  0.033  1.0
  I  I17  1  0.537  0.190  0.467  1.0
  I  I18  1  0.645  0.544  0.292  1.0
  I  I19  1  0.645  0.956  0.208  1.0
  I  I20  1  0.855  0.544  0.708  1.0
  I  I21  1  0.855  0.956  0.792  1.0
  I  I22  1  0.963  0.190  0.533  1.0
  I  I23  1  0.963  0.310  0.967  1.0
[/CIF]
.