The compound described by BaCaI4 crystallizes in the orthorhombic Pbcn 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 6-coordinate geometry to two equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ca2 tetrahedra. is represented by the CIF file [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.040
_cell_length_b   8.193
_cell_length_c   17.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1147.686
_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  0.250  0.000  0.136  1.0
  Ba  Ba1  1  0.750  0.000  0.864  1.0
  Ba  Ba2  1  0.250  0.500  0.636  1.0
  Ba  Ba3  1  0.750  0.500  0.364  1.0
  Ca  Ca4  1  0.250  0.000  0.412  1.0
  Ca  Ca5  1  0.750  0.000  0.588  1.0
  Ca  Ca6  1  0.750  0.500  0.088  1.0
  Ca  Ca7  1  0.250  0.500  0.912  1.0
  I  I8  1  0.024  0.159  0.289  1.0
  I  I9  1  0.524  0.159  0.711  1.0
  I  I10  1  0.998  0.249  0.018  1.0
  I  I11  1  0.498  0.249  0.982  1.0
  I  I12  1  0.498  0.251  0.482  1.0
  I  I13  1  0.998  0.251  0.518  1.0
  I  I14  1  0.524  0.341  0.211  1.0
  I  I15  1  0.024  0.341  0.789  1.0
  I  I16  1  0.976  0.659  0.211  1.0
  I  I17  1  0.476  0.659  0.789  1.0
  I  I18  1  0.002  0.749  0.482  1.0
  I  I19  1  0.502  0.749  0.518  1.0
  I  I20  1  0.502  0.751  0.018  1.0
  I  I21  1  0.002  0.751  0.982  1.0
  I  I22  1  0.976  0.841  0.711  1.0
  I  I23  1  0.476  0.841  0.289  1.0
[/CIF]
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The compound described by BaCaI4 crystallizes in the orthorhombic Pbcn 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 6-coordinate geometry to two equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ca2 tetrahedra. is represented by the CIF file [CIF]
data_BaCaI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.040
_cell_length_b   8.193
_cell_length_c   17.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1147.686
_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  0.250  0.000  0.136  1.0
  Ba  Ba1  1  0.750  0.000  0.864  1.0
  Ba  Ba2  1  0.250  0.500  0.636  1.0
  Ba  Ba3  1  0.750  0.500  0.364  1.0
  Ca  Ca4  1  0.250  0.000  0.412  1.0
  Ca  Ca5  1  0.750  0.000  0.588  1.0
  Ca  Ca6  1  0.750  0.500  0.088  1.0
  Ca  Ca7  1  0.250  0.500  0.912  1.0
  I  I8  1  0.024  0.159  0.289  1.0
  I  I9  1  0.524  0.159  0.711  1.0
  I  I10  1  0.998  0.249  0.018  1.0
  I  I11  1  0.498  0.249  0.982  1.0
  I  I12  1  0.498  0.251  0.482  1.0
  I  I13  1  0.998  0.251  0.518  1.0
  I  I14  1  0.524  0.341  0.211  1.0
  I  I15  1  0.024  0.341  0.789  1.0
  I  I16  1  0.976  0.659  0.211  1.0
  I  I17  1  0.476  0.659  0.789  1.0
  I  I18  1  0.002  0.749  0.482  1.0
  I  I19  1  0.502  0.749  0.518  1.0
  I  I20  1  0.502  0.751  0.018  1.0
  I  I21  1  0.002  0.751  0.982  1.0
  I  I22  1  0.976  0.841  0.711  1.0
  I  I23  1  0.476  0.841  0.289  1.0
[/CIF]
.