The crystal structure described by BaTi(O3I)6 crystallizes in the trigonal R3 space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), three equivalent O(4), and three equivalent O(5) atoms. Ti(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one I(1), and one I(2) atom. In the second O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one I(1) atom. In the third O site, O(6) is bonded in a single-bond geometry to one I(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ti(1), and one I(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one I(2) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(6) atom. is represented by the CIF file [CIF]
data_BaTi(IO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.669
_cell_length_b   7.669
_cell_length_c   7.669
_cell_angle_alpha   97.771
_cell_angle_beta   97.771
_cell_angle_gamma   97.771
_symmetry_Int_Tables_number   1
_cell_volume   437.277
_cell_formula_units_Z   1
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  0.621  0.621  0.621  1.0
  Ti  Ti1  1  0.009  0.009  0.009  1.0
  I  I2  1  0.629  0.842  0.200  1.0
  I  I3  1  0.200  0.629  0.842  1.0
  I  I4  1  0.842  0.200  0.629  1.0
  I  I5  1  0.372  0.161  0.793  1.0
  I  I6  1  0.793  0.372  0.161  1.0
  I  I7  1  0.161  0.793  0.372  1.0
  O  O8  1  0.798  0.835  0.044  1.0
  O  O9  1  0.044  0.798  0.835  1.0
  O  O10  1  0.835  0.044  0.798  1.0
  O  O11  1  0.200  0.165  0.948  1.0
  O  O12  1  0.948  0.200  0.165  1.0
  O  O13  1  0.165  0.948  0.200  1.0
  O  O14  1  0.582  0.601  0.189  1.0
  O  O15  1  0.189  0.582  0.601  1.0
  O  O16  1  0.601  0.189  0.582  1.0
  O  O17  1  0.422  0.404  0.814  1.0
  O  O18  1  0.814  0.422  0.404  1.0
  O  O19  1  0.404  0.814  0.422  1.0
  O  O20  1  0.788  0.886  0.411  1.0
  O  O21  1  0.411  0.788  0.886  1.0
  O  O22  1  0.886  0.411  0.788  1.0
  O  O23  1  0.205  0.107  0.594  1.0
  O  O24  1  0.594  0.205  0.107  1.0
  O  O25  1  0.107  0.594  0.205  1.0
[/CIF]
.
The crystal structure described by BaTi(O3I)6 crystallizes in the trigonal R3 space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), three equivalent O(4), and three equivalent O(5) atoms. Ti(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one I(1), and one I(2) atom. In the second O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one I(1) atom. In the third O site, O(6) is bonded in a single-bond geometry to one I(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ti(1), and one I(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one I(2) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(6) atom. is represented by the CIF file [CIF]
data_BaTi(IO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.669
_cell_length_b   7.669
_cell_length_c   7.669
_cell_angle_alpha   97.771
_cell_angle_beta   97.771
_cell_angle_gamma   97.771
_symmetry_Int_Tables_number   1
_cell_volume   437.277
_cell_formula_units_Z   1
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  0.621  0.621  0.621  1.0
  Ti  Ti1  1  0.009  0.009  0.009  1.0
  I  I2  1  0.629  0.842  0.200  1.0
  I  I3  1  0.200  0.629  0.842  1.0
  I  I4  1  0.842  0.200  0.629  1.0
  I  I5  1  0.372  0.161  0.793  1.0
  I  I6  1  0.793  0.372  0.161  1.0
  I  I7  1  0.161  0.793  0.372  1.0
  O  O8  1  0.798  0.835  0.044  1.0
  O  O9  1  0.044  0.798  0.835  1.0
  O  O10  1  0.835  0.044  0.798  1.0
  O  O11  1  0.200  0.165  0.948  1.0
  O  O12  1  0.948  0.200  0.165  1.0
  O  O13  1  0.165  0.948  0.200  1.0
  O  O14  1  0.582  0.601  0.189  1.0
  O  O15  1  0.189  0.582  0.601  1.0
  O  O16  1  0.601  0.189  0.582  1.0
  O  O17  1  0.422  0.404  0.814  1.0
  O  O18  1  0.814  0.422  0.404  1.0
  O  O19  1  0.404  0.814  0.422  1.0
  O  O20  1  0.788  0.886  0.411  1.0
  O  O21  1  0.411  0.788  0.886  1.0
  O  O22  1  0.886  0.411  0.788  1.0
  O  O23  1  0.205  0.107  0.594  1.0
  O  O24  1  0.594  0.205  0.107  1.0
  O  O25  1  0.107  0.594  0.205  1.0
[/CIF]
.