The structure described by BaYI5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent I(1), two equivalent I(3), and six equivalent I(2) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(3), and four equivalent I(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the second I site, I(2) is bonded to three equivalent Ba(1) and one Y(1) atom to form a mixture of edge and corner-sharing IBa3Y tetrahedra. In the third I site, I(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.437
_cell_length_b   11.437
_cell_length_c   7.811
_cell_angle_alpha   88.991
_cell_angle_beta   88.991
_cell_angle_gamma   147.214
_symmetry_Int_Tables_number   1
_cell_volume   552.165
_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  0.328  0.672  0.750  1.0
  Ba  Ba1  1  0.672  0.328  0.250  1.0
  Y  Y2  1  0.077  0.923  0.750  1.0
  Y  Y3  1  0.923  0.077  0.250  1.0
  I  I4  1  0.724  0.788  0.597  1.0
  I  I5  1  0.788  0.724  0.097  1.0
  I  I6  1  0.805  0.184  0.997  1.0
  I  I7  1  0.630  0.370  0.750  1.0
  I  I8  1  0.816  0.195  0.503  1.0
  I  I9  1  0.184  0.805  0.497  1.0
  I  I10  1  0.370  0.630  0.250  1.0
  I  I11  1  0.195  0.816  0.003  1.0
  I  I12  1  0.212  0.276  0.903  1.0
  I  I13  1  0.276  0.212  0.403  1.0
[/CIF]
.
The structure described by BaYI5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent I(1), two equivalent I(3), and six equivalent I(2) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(3), and four equivalent I(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the second I site, I(2) is bonded to three equivalent Ba(1) and one Y(1) atom to form a mixture of edge and corner-sharing IBa3Y tetrahedra. In the third I site, I(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.437
_cell_length_b   11.437
_cell_length_c   7.811
_cell_angle_alpha   88.991
_cell_angle_beta   88.991
_cell_angle_gamma   147.214
_symmetry_Int_Tables_number   1
_cell_volume   552.165
_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  0.328  0.672  0.750  1.0
  Ba  Ba1  1  0.672  0.328  0.250  1.0
  Y  Y2  1  0.077  0.923  0.750  1.0
  Y  Y3  1  0.923  0.077  0.250  1.0
  I  I4  1  0.724  0.788  0.597  1.0
  I  I5  1  0.788  0.724  0.097  1.0
  I  I6  1  0.805  0.184  0.997  1.0
  I  I7  1  0.630  0.370  0.750  1.0
  I  I8  1  0.816  0.195  0.503  1.0
  I  I9  1  0.184  0.805  0.497  1.0
  I  I10  1  0.370  0.630  0.250  1.0
  I  I11  1  0.195  0.816  0.003  1.0
  I  I12  1  0.212  0.276  0.903  1.0
  I  I13  1  0.276  0.212  0.403  1.0
[/CIF]
.