The material described by Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Ba(1) is bonded to one I(1), two equivalent I(2), and three equivalent I(3) atoms to form BaI6 octahedra that share corners with four equivalent Ba(1)I6 octahedra, corners with four equivalent Ca(1)I6 octahedra, and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with eight equivalent Ba(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. 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 two equivalent Ba(1) and one Ca(1) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to three equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.295
_cell_length_b   9.440
_cell_length_c   23.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1858.948
_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  0.267  0.334  0.159  1.0
  Ba  Ba1  1  0.767  0.666  0.159  1.0
  Ba  Ba2  1  0.767  0.166  0.341  1.0
  Ba  Ba3  1  0.267  0.834  0.341  1.0
  Ba  Ba4  1  0.733  0.166  0.659  1.0
  Ba  Ba5  1  0.233  0.834  0.659  1.0
  Ba  Ba6  1  0.233  0.334  0.841  1.0
  Ba  Ba7  1  0.733  0.666  0.841  1.0
  Ca  Ca8  1  0.750  0.149  0.000  1.0
  Ca  Ca9  1  0.250  0.851  0.000  1.0
  Ca  Ca10  1  0.250  0.351  0.500  1.0
  Ca  Ca11  1  0.750  0.649  0.500  1.0
  I  I12  1  0.949  0.921  0.076  1.0
  I  I13  1  0.449  0.079  0.076  1.0
  I  I14  1  0.921  0.383  0.076  1.0
  I  I15  1  0.421  0.617  0.076  1.0
  I  I16  1  0.113  0.610  0.239  1.0
  I  I17  1  0.613  0.390  0.239  1.0
  I  I18  1  0.113  0.110  0.261  1.0
  I  I19  1  0.613  0.890  0.261  1.0
  I  I20  1  0.421  0.117  0.424  1.0
  I  I21  1  0.921  0.883  0.424  1.0
  I  I22  1  0.949  0.421  0.424  1.0
  I  I23  1  0.449  0.579  0.424  1.0
  I  I24  1  0.551  0.421  0.576  1.0
  I  I25  1  0.051  0.579  0.576  1.0
  I  I26  1  0.079  0.117  0.576  1.0
  I  I27  1  0.579  0.883  0.576  1.0
  I  I28  1  0.387  0.110  0.739  1.0
  I  I29  1  0.887  0.890  0.739  1.0
  I  I30  1  0.887  0.390  0.761  1.0
  I  I31  1  0.387  0.610  0.761  1.0
  I  I32  1  0.579  0.383  0.924  1.0
  I  I33  1  0.079  0.617  0.924  1.0
  I  I34  1  0.051  0.079  0.924  1.0
  I  I35  1  0.551  0.921  0.924  1.0
[/CIF]
.
The material described by Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Ba(1) is bonded to one I(1), two equivalent I(2), and three equivalent I(3) atoms to form BaI6 octahedra that share corners with four equivalent Ba(1)I6 octahedra, corners with four equivalent Ca(1)I6 octahedra, and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with eight equivalent Ba(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. 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 two equivalent Ba(1) and one Ca(1) atom. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to three equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.295
_cell_length_b   9.440
_cell_length_c   23.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1858.948
_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  0.267  0.334  0.159  1.0
  Ba  Ba1  1  0.767  0.666  0.159  1.0
  Ba  Ba2  1  0.767  0.166  0.341  1.0
  Ba  Ba3  1  0.267  0.834  0.341  1.0
  Ba  Ba4  1  0.733  0.166  0.659  1.0
  Ba  Ba5  1  0.233  0.834  0.659  1.0
  Ba  Ba6  1  0.233  0.334  0.841  1.0
  Ba  Ba7  1  0.733  0.666  0.841  1.0
  Ca  Ca8  1  0.750  0.149  0.000  1.0
  Ca  Ca9  1  0.250  0.851  0.000  1.0
  Ca  Ca10  1  0.250  0.351  0.500  1.0
  Ca  Ca11  1  0.750  0.649  0.500  1.0
  I  I12  1  0.949  0.921  0.076  1.0
  I  I13  1  0.449  0.079  0.076  1.0
  I  I14  1  0.921  0.383  0.076  1.0
  I  I15  1  0.421  0.617  0.076  1.0
  I  I16  1  0.113  0.610  0.239  1.0
  I  I17  1  0.613  0.390  0.239  1.0
  I  I18  1  0.113  0.110  0.261  1.0
  I  I19  1  0.613  0.890  0.261  1.0
  I  I20  1  0.421  0.117  0.424  1.0
  I  I21  1  0.921  0.883  0.424  1.0
  I  I22  1  0.949  0.421  0.424  1.0
  I  I23  1  0.449  0.579  0.424  1.0
  I  I24  1  0.551  0.421  0.576  1.0
  I  I25  1  0.051  0.579  0.576  1.0
  I  I26  1  0.079  0.117  0.576  1.0
  I  I27  1  0.579  0.883  0.576  1.0
  I  I28  1  0.387  0.110  0.739  1.0
  I  I29  1  0.887  0.890  0.739  1.0
  I  I30  1  0.887  0.390  0.761  1.0
  I  I31  1  0.387  0.610  0.761  1.0
  I  I32  1  0.579  0.383  0.924  1.0
  I  I33  1  0.079  0.617  0.924  1.0
  I  I34  1  0.051  0.079  0.924  1.0
  I  I35  1  0.551  0.921  0.924  1.0
[/CIF]
.