The compound described by BaCa2I6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Ba(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form BaI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with four equivalent Ba(1)I6 octahedra, corners with four equivalent Ca(1)I6 octahedra,  an edgeedge with one Ba(1)I6 octahedra, and  an edgeedge with one Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are two inequivalent I sites. In the first I site, I(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.695
_cell_length_b   7.695
_cell_length_c   14.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   870.093
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.332  1.0
  Ca  Ca3  1  0.000  0.000  0.668  1.0
  Ca  Ca4  1  0.500  0.500  0.168  1.0
  Ca  Ca5  1  0.500  0.500  0.832  1.0
  I  I6  1  0.205  0.795  0.180  1.0
  I  I7  1  0.205  0.795  0.820  1.0
  I  I8  1  0.182  0.818  0.500  1.0
  I  I9  1  0.318  0.318  0.000  1.0
  I  I10  1  0.295  0.295  0.320  1.0
  I  I11  1  0.295  0.295  0.680  1.0
  I  I12  1  0.705  0.705  0.320  1.0
  I  I13  1  0.705  0.705  0.680  1.0
  I  I14  1  0.682  0.682  0.000  1.0
  I  I15  1  0.818  0.182  0.500  1.0
  I  I16  1  0.795  0.205  0.180  1.0
  I  I17  1  0.795  0.205  0.820  1.0
[/CIF]
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The compound described by BaCa2I6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. Ba(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form BaI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with four equivalent Ba(1)I6 octahedra, corners with four equivalent Ca(1)I6 octahedra,  an edgeedge with one Ba(1)I6 octahedra, and  an edgeedge with one Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are two inequivalent I sites. In the first I site, I(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.695
_cell_length_b   7.695
_cell_length_c   14.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   870.093
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.332  1.0
  Ca  Ca3  1  0.000  0.000  0.668  1.0
  Ca  Ca4  1  0.500  0.500  0.168  1.0
  Ca  Ca5  1  0.500  0.500  0.832  1.0
  I  I6  1  0.205  0.795  0.180  1.0
  I  I7  1  0.205  0.795  0.820  1.0
  I  I8  1  0.182  0.818  0.500  1.0
  I  I9  1  0.318  0.318  0.000  1.0
  I  I10  1  0.295  0.295  0.320  1.0
  I  I11  1  0.295  0.295  0.680  1.0
  I  I12  1  0.705  0.705  0.320  1.0
  I  I13  1  0.705  0.705  0.680  1.0
  I  I14  1  0.682  0.682  0.000  1.0
  I  I15  1  0.818  0.182  0.500  1.0
  I  I16  1  0.795  0.205  0.180  1.0
  I  I17  1  0.795  0.205  0.820  1.0
[/CIF]
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