The material described by BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 6-coordinate geometry to one I(1), one I(2), one I(3), one I(4), one I(5), and one I(6) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one I(1), one I(2), one I(3), one I(4), one I(5), and one I(6) atom to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the second Ca site, Ca(2) is bonded to one I(1), one I(2), one I(3), one I(4), one I(5), and one I(6) atom to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the third I site, I(3) is bonded in a T-shaped geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the fifth I site, I(5) is bonded in a distorted 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 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   8.589
_cell_length_b   8.199
_cell_length_c   14.297
_cell_angle_alpha   56.043
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   835.032
_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  0.330  0.058  0.477  1.0
  Ba  Ba1  1  0.670  0.058  0.977  1.0
  Ca  Ca2  1  0.736  0.266  0.250  1.0
  Ca  Ca3  1  0.775  0.768  0.749  1.0
  Ca  Ca4  1  0.264  0.266  0.750  1.0
  Ca  Ca5  1  0.225  0.768  0.249  1.0
  I  I6  1  0.586  0.138  0.701  1.0
  I  I7  1  0.289  0.900  0.001  1.0
  I  I8  1  0.531  0.510  0.314  1.0
  I  I9  1  0.793  0.633  0.004  1.0
  I  I10  1  0.032  0.390  0.323  1.0
  I  I11  1  0.097  0.990  0.696  1.0
  I  I12  1  0.414  0.138  0.201  1.0
  I  I13  1  0.711  0.900  0.501  1.0
  I  I14  1  0.469  0.510  0.814  1.0
  I  I15  1  0.207  0.633  0.504  1.0
  I  I16  1  0.968  0.390  0.823  1.0
  I  I17  1  0.903  0.990  0.196  1.0
[/CIF]
.
The material described by BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 6-coordinate geometry to one I(1), one I(2), one I(3), one I(4), one I(5), and one I(6) atom. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one I(1), one I(2), one I(3), one I(4), one I(5), and one I(6) atom to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. In the second Ca site, Ca(2) is bonded to one I(1), one I(2), one I(3), one I(4), one I(5), and one I(6) atom to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 36-42°. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the third I site, I(3) is bonded in a T-shaped geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Ca(2) atom. In the fifth I site, I(5) is bonded in a distorted 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 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   8.589
_cell_length_b   8.199
_cell_length_c   14.297
_cell_angle_alpha   56.043
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   835.032
_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  0.330  0.058  0.477  1.0
  Ba  Ba1  1  0.670  0.058  0.977  1.0
  Ca  Ca2  1  0.736  0.266  0.250  1.0
  Ca  Ca3  1  0.775  0.768  0.749  1.0
  Ca  Ca4  1  0.264  0.266  0.750  1.0
  Ca  Ca5  1  0.225  0.768  0.249  1.0
  I  I6  1  0.586  0.138  0.701  1.0
  I  I7  1  0.289  0.900  0.001  1.0
  I  I8  1  0.531  0.510  0.314  1.0
  I  I9  1  0.793  0.633  0.004  1.0
  I  I10  1  0.032  0.390  0.323  1.0
  I  I11  1  0.097  0.990  0.696  1.0
  I  I12  1  0.414  0.138  0.201  1.0
  I  I13  1  0.711  0.900  0.501  1.0
  I  I14  1  0.469  0.510  0.814  1.0
  I  I15  1  0.207  0.633  0.504  1.0
  I  I16  1  0.968  0.390  0.823  1.0
  I  I17  1  0.903  0.990  0.196  1.0
[/CIF]
.