The material structure described by BaCa2I6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Ba(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form BaI6 octahedra that share corners with two equivalent Ca(2)I6 octahedra, corners with six equivalent Ca(1)I6 octahedra, and edges with two equivalent Ca(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with two equivalent Ca(2)I6 octahedra, corners with six equivalent Ba(1)I6 octahedra, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second Ca site, Ca(2) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form CaI6 octahedra that share corners with two equivalent Ba(1)I6 octahedra, corners with two equivalent Ca(1)I6 octahedra, corners with four equivalent Ca(2)I6 octahedra, and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent Ca(2) atoms. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. is represented by the CIF card [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.408
_cell_length_b   8.258
_cell_length_c   27.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1678.652
_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  0.000  0.250  0.378  1.0
  Ba  Ba1  1  0.000  0.750  0.622  1.0
  Ba  Ba2  1  0.500  0.250  0.878  1.0
  Ba  Ba3  1  0.500  0.750  0.122  1.0
  Ca  Ca4  1  0.000  0.250  0.046  1.0
  Ca  Ca5  1  0.000  0.750  0.287  1.0
  Ca  Ca6  1  0.000  0.250  0.713  1.0
  Ca  Ca7  1  0.000  0.750  0.954  1.0
  Ca  Ca8  1  0.500  0.250  0.213  1.0
  Ca  Ca9  1  0.500  0.750  0.787  1.0
  Ca  Ca10  1  0.500  0.250  0.546  1.0
  Ca  Ca11  1  0.500  0.750  0.454  1.0
  I  I12  1  0.231  0.567  0.034  1.0
  I  I13  1  0.231  0.067  0.966  1.0
  I  I14  1  0.244  0.558  0.211  1.0
  I  I15  1  0.244  0.058  0.789  1.0
  I  I16  1  0.244  0.606  0.371  1.0
  I  I17  1  0.244  0.106  0.629  1.0
  I  I18  1  0.256  0.106  0.129  1.0
  I  I19  1  0.256  0.606  0.871  1.0
  I  I20  1  0.256  0.058  0.289  1.0
  I  I21  1  0.256  0.558  0.711  1.0
  I  I22  1  0.269  0.067  0.466  1.0
  I  I23  1  0.269  0.567  0.534  1.0
  I  I24  1  0.731  0.933  0.534  1.0
  I  I25  1  0.731  0.433  0.466  1.0
  I  I26  1  0.744  0.442  0.289  1.0
  I  I27  1  0.744  0.942  0.711  1.0
  I  I28  1  0.744  0.894  0.871  1.0
  I  I29  1  0.744  0.394  0.129  1.0
  I  I30  1  0.756  0.894  0.371  1.0
  I  I31  1  0.756  0.394  0.629  1.0
  I  I32  1  0.756  0.942  0.211  1.0
  I  I33  1  0.756  0.442  0.789  1.0
  I  I34  1  0.769  0.933  0.034  1.0
  I  I35  1  0.769  0.433  0.966  1.0
[/CIF]
.
The material structure described by BaCa2I6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Ba(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form BaI6 octahedra that share corners with two equivalent Ca(2)I6 octahedra, corners with six equivalent Ca(1)I6 octahedra, and edges with two equivalent Ca(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with two equivalent Ca(2)I6 octahedra, corners with six equivalent Ba(1)I6 octahedra, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second Ca site, Ca(2) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form CaI6 octahedra that share corners with two equivalent Ba(1)I6 octahedra, corners with two equivalent Ca(1)I6 octahedra, corners with four equivalent Ca(2)I6 octahedra, and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent Ca(2) atoms. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. is represented by the CIF card [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.408
_cell_length_b   8.258
_cell_length_c   27.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1678.652
_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  0.000  0.250  0.378  1.0
  Ba  Ba1  1  0.000  0.750  0.622  1.0
  Ba  Ba2  1  0.500  0.250  0.878  1.0
  Ba  Ba3  1  0.500  0.750  0.122  1.0
  Ca  Ca4  1  0.000  0.250  0.046  1.0
  Ca  Ca5  1  0.000  0.750  0.287  1.0
  Ca  Ca6  1  0.000  0.250  0.713  1.0
  Ca  Ca7  1  0.000  0.750  0.954  1.0
  Ca  Ca8  1  0.500  0.250  0.213  1.0
  Ca  Ca9  1  0.500  0.750  0.787  1.0
  Ca  Ca10  1  0.500  0.250  0.546  1.0
  Ca  Ca11  1  0.500  0.750  0.454  1.0
  I  I12  1  0.231  0.567  0.034  1.0
  I  I13  1  0.231  0.067  0.966  1.0
  I  I14  1  0.244  0.558  0.211  1.0
  I  I15  1  0.244  0.058  0.789  1.0
  I  I16  1  0.244  0.606  0.371  1.0
  I  I17  1  0.244  0.106  0.629  1.0
  I  I18  1  0.256  0.106  0.129  1.0
  I  I19  1  0.256  0.606  0.871  1.0
  I  I20  1  0.256  0.058  0.289  1.0
  I  I21  1  0.256  0.558  0.711  1.0
  I  I22  1  0.269  0.067  0.466  1.0
  I  I23  1  0.269  0.567  0.534  1.0
  I  I24  1  0.731  0.933  0.534  1.0
  I  I25  1  0.731  0.433  0.466  1.0
  I  I26  1  0.744  0.442  0.289  1.0
  I  I27  1  0.744  0.942  0.711  1.0
  I  I28  1  0.744  0.894  0.871  1.0
  I  I29  1  0.744  0.394  0.129  1.0
  I  I30  1  0.756  0.894  0.371  1.0
  I  I31  1  0.756  0.394  0.629  1.0
  I  I32  1  0.756  0.942  0.211  1.0
  I  I33  1  0.756  0.442  0.789  1.0
  I  I34  1  0.769  0.933  0.034  1.0
  I  I35  1  0.769  0.433  0.966  1.0
[/CIF]
.