The material structure described by BaCa2I6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(4), one I(5), one I(6), and two equivalent I(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one I(2), one I(5), two equivalent I(1), and two equivalent I(6) atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. In the second Ca site, Ca(2) is bonded to one I(2), one I(3), one I(5), one I(6), and two equivalent I(4) atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped 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), one Ca(1), and one Ca(2) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Ca(2) atom. In the fourth I site, I(4) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Ca(2) atoms. In the fifth I site, I(5) is bonded in a trigonal planar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the sixth I site, I(6) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ca(2), and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.769
_cell_length_b   8.658
_cell_length_c   23.973
_cell_angle_alpha   86.690
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1609.897
_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  0.031  0.145  0.596  1.0
  Ba  Ba1  1  0.469  0.145  0.096  1.0
  Ba  Ba2  1  0.531  0.855  0.904  1.0
  Ba  Ba3  1  0.969  0.855  0.404  1.0
  Ca  Ca4  1  0.488  0.253  0.753  1.0
  Ca  Ca5  1  0.968  0.375  0.911  1.0
  Ca  Ca6  1  0.012  0.253  0.253  1.0
  Ca  Ca7  1  0.532  0.375  0.411  1.0
  Ca  Ca8  1  0.468  0.625  0.589  1.0
  Ca  Ca9  1  0.988  0.747  0.747  1.0
  Ca  Ca10  1  0.032  0.625  0.089  1.0
  Ca  Ca11  1  0.512  0.747  0.247  1.0
  I  I12  1  0.791  0.037  0.800  1.0
  I  I13  1  0.275  0.177  0.859  1.0
  I  I14  1  0.736  0.134  0.977  1.0
  I  I15  1  0.709  0.037  0.300  1.0
  I  I16  1  0.225  0.177  0.359  1.0
  I  I17  1  0.764  0.134  0.477  1.0
  I  I18  1  0.284  0.385  0.515  1.0
  I  I19  1  0.682  0.344  0.644  1.0
  I  I20  1  0.208  0.476  0.688  1.0
  I  I21  1  0.708  0.524  0.812  1.0
  I  I22  1  0.216  0.385  0.015  1.0
  I  I23  1  0.182  0.656  0.856  1.0
  I  I24  1  0.818  0.344  0.144  1.0
  I  I25  1  0.784  0.615  0.985  1.0
  I  I26  1  0.292  0.476  0.188  1.0
  I  I27  1  0.792  0.524  0.312  1.0
  I  I28  1  0.318  0.656  0.356  1.0
  I  I29  1  0.716  0.615  0.485  1.0
  I  I30  1  0.236  0.866  0.523  1.0
  I  I31  1  0.775  0.823  0.641  1.0
  I  I32  1  0.291  0.963  0.700  1.0
  I  I33  1  0.264  0.866  0.023  1.0
  I  I34  1  0.725  0.823  0.141  1.0
  I  I35  1  0.209  0.963  0.200  1.0
[/CIF]
.
The material structure described by BaCa2I6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 7-coordinate geometry to one I(1), one I(2), one I(4), one I(5), one I(6), and two equivalent I(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one I(2), one I(5), two equivalent I(1), and two equivalent I(6) atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 48-68°. In the second Ca site, Ca(2) is bonded to one I(2), one I(3), one I(5), one I(6), and two equivalent I(4) atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 51-68°. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped 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), one Ca(1), and one Ca(2) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Ca(2) atom. In the fourth I site, I(4) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Ca(2) atoms. In the fifth I site, I(5) is bonded in a trigonal planar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the sixth I site, I(6) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ca(2), and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.769
_cell_length_b   8.658
_cell_length_c   23.973
_cell_angle_alpha   86.690
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1609.897
_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  0.031  0.145  0.596  1.0
  Ba  Ba1  1  0.469  0.145  0.096  1.0
  Ba  Ba2  1  0.531  0.855  0.904  1.0
  Ba  Ba3  1  0.969  0.855  0.404  1.0
  Ca  Ca4  1  0.488  0.253  0.753  1.0
  Ca  Ca5  1  0.968  0.375  0.911  1.0
  Ca  Ca6  1  0.012  0.253  0.253  1.0
  Ca  Ca7  1  0.532  0.375  0.411  1.0
  Ca  Ca8  1  0.468  0.625  0.589  1.0
  Ca  Ca9  1  0.988  0.747  0.747  1.0
  Ca  Ca10  1  0.032  0.625  0.089  1.0
  Ca  Ca11  1  0.512  0.747  0.247  1.0
  I  I12  1  0.791  0.037  0.800  1.0
  I  I13  1  0.275  0.177  0.859  1.0
  I  I14  1  0.736  0.134  0.977  1.0
  I  I15  1  0.709  0.037  0.300  1.0
  I  I16  1  0.225  0.177  0.359  1.0
  I  I17  1  0.764  0.134  0.477  1.0
  I  I18  1  0.284  0.385  0.515  1.0
  I  I19  1  0.682  0.344  0.644  1.0
  I  I20  1  0.208  0.476  0.688  1.0
  I  I21  1  0.708  0.524  0.812  1.0
  I  I22  1  0.216  0.385  0.015  1.0
  I  I23  1  0.182  0.656  0.856  1.0
  I  I24  1  0.818  0.344  0.144  1.0
  I  I25  1  0.784  0.615  0.985  1.0
  I  I26  1  0.292  0.476  0.188  1.0
  I  I27  1  0.792  0.524  0.312  1.0
  I  I28  1  0.318  0.656  0.356  1.0
  I  I29  1  0.716  0.615  0.485  1.0
  I  I30  1  0.236  0.866  0.523  1.0
  I  I31  1  0.775  0.823  0.641  1.0
  I  I32  1  0.291  0.963  0.700  1.0
  I  I33  1  0.264  0.866  0.023  1.0
  I  I34  1  0.725  0.823  0.141  1.0
  I  I35  1  0.209  0.963  0.200  1.0
[/CIF]
.