The material structure described by Ba2CuO2I crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(1), two equivalent O(3), and three equivalent I(1) atoms. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one O(3), two equivalent O(4), and three equivalent I(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted trigonal non-coplanar geometry to one O(4), two equivalent O(1), one I(1), and two equivalent I(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to three equivalent O(2), one I(2), and two equivalent I(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(2) and one O(3) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Ba(3), and one Cu(2) atom to form distorted OBa3Cu tetrahedra that share  a cornercorner with one I(1)Ba6 octahedra, corners with two equivalent I(2)Ba6 octahedra, corners with two equivalent O(1)Ba3Cu tetrahedra, corners with two equivalent O(3)Ba3Cu tetrahedra, corners with three equivalent O(4)Ba3Cu tetrahedra,  an edgeedge with one I(2)Ba6 octahedra, and edges with two equivalent I(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. In the second O site, O(2) is bonded to three equivalent Ba(4) and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent I(2)Ba6 octahedra, corners with four equivalent I(1)Ba6 octahedra,  a cornercorner with one O(3)Ba3Cu tetrahedra, corners with two equivalent O(2)Ba3Cu tetrahedra,  an edgeedge with one I(1)Ba6 octahedra, and edges with two equivalent O(2)Ba3Cu tetrahedra. The corner-sharing octahedral tilt angles range from 15-86°. In the third O site, O(3) is bonded to one Ba(2), two equivalent Ba(1), and one Cu(1) atom to form distorted OBa3Cu tetrahedra that share corners with three equivalent I(2)Ba6 octahedra, corners with four equivalent I(1)Ba6 octahedra,  a cornercorner with one O(2)Ba3Cu tetrahedra, corners with two equivalent O(1)Ba3Cu tetrahedra, corners with two equivalent O(3)Ba3Cu tetrahedra, corners with two equivalent O(4)Ba3Cu tetrahedra, and  an edgeedge with one I(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 1-79°. In the fourth O site, O(4) is bonded to one Ba(3), two equivalent Ba(2), and one Cu(2) atom to form OBa3Cu tetrahedra that share  a cornercorner with one I(1)Ba6 octahedra, corners with two equivalent I(2)Ba6 octahedra, corners with two equivalent O(3)Ba3Cu tetrahedra, corners with two equivalent O(4)Ba3Cu tetrahedra, corners with three equivalent O(1)Ba3Cu tetrahedra, and edges with three equivalent I(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 8-33°. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Ba(3), two equivalent Ba(4), and three equivalent Ba(1) atoms to form distorted IBa6 octahedra that share  a cornercorner with one O(1)Ba3Cu tetrahedra,  a cornercorner with one O(4)Ba3Cu tetrahedra, corners with four equivalent O(2)Ba3Cu tetrahedra, corners with four equivalent O(3)Ba3Cu tetrahedra, edges with two equivalent I(2)Ba6 octahedra, edges with four equivalent I(1)Ba6 octahedra,  an edgeedge with one O(2)Ba3Cu tetrahedra,  an edgeedge with one O(3)Ba3Cu tetrahedra, and edges with two equivalent O(1)Ba3Cu tetrahedra. In the second I site, I(2) is bonded to one Ba(4), two equivalent Ba(3), and three equivalent Ba(2) atoms to form distorted IBa6 octahedra that share corners with two equivalent O(1)Ba3Cu tetrahedra, corners with two equivalent O(4)Ba3Cu tetrahedra, corners with three equivalent O(2)Ba3Cu tetrahedra, corners with three equivalent O(3)Ba3Cu tetrahedra, edges with two equivalent I(1)Ba6 octahedra, edges with four equivalent I(2)Ba6 octahedra,  an edgeedge with one O(1)Ba3Cu tetrahedra, and edges with three equivalent O(4)Ba3Cu tetrahedra. is represented by the CIF file [CIF]
data_Ba2CuIO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.444
_cell_length_b   11.085
_cell_length_c   14.131
_cell_angle_alpha   88.264
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   695.823
_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  0.750  0.091  0.679  1.0
  Ba  Ba1  1  0.250  0.297  0.893  1.0
  Ba  Ba2  1  0.750  0.168  0.143  1.0
  Ba  Ba3  1  0.750  0.703  0.107  1.0
  Ba  Ba4  1  0.250  0.909  0.321  1.0
  Ba  Ba5  1  0.250  0.419  0.404  1.0
  Ba  Ba6  1  0.750  0.581  0.596  1.0
  Ba  Ba7  1  0.250  0.832  0.857  1.0
  Cu  Cu8  1  0.250  0.332  0.652  1.0
  Cu  Cu9  1  0.750  0.668  0.348  1.0
  Cu  Cu10  1  0.250  0.934  0.092  1.0
  Cu  Cu11  1  0.750  0.066  0.908  1.0
  I  I12  1  0.750  0.152  0.412  1.0
  I  I13  1  0.250  0.436  0.142  1.0
  I  I14  1  0.750  0.564  0.858  1.0
  I  I15  1  0.250  0.848  0.588  1.0
  O  O16  1  0.750  0.944  0.827  1.0
  O  O17  1  0.750  0.533  0.419  1.0
  O  O18  1  0.750  0.802  0.273  1.0
  O  O19  1  0.250  0.791  0.035  1.0
  O  O20  1  0.250  0.467  0.581  1.0
  O  O21  1  0.250  0.198  0.727  1.0
  O  O22  1  0.750  0.209  0.965  1.0
  O  O23  1  0.250  0.056  0.173  1.0
[/CIF]
.
The material structure described by Ba2CuO2I crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one O(1), two equivalent O(3), and three equivalent I(1) atoms. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one O(3), two equivalent O(4), and three equivalent I(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted trigonal non-coplanar geometry to one O(4), two equivalent O(1), one I(1), and two equivalent I(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to three equivalent O(2), one I(2), and two equivalent I(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(2) and one O(3) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Ba(3), and one Cu(2) atom to form distorted OBa3Cu tetrahedra that share  a cornercorner with one I(1)Ba6 octahedra, corners with two equivalent I(2)Ba6 octahedra, corners with two equivalent O(1)Ba3Cu tetrahedra, corners with two equivalent O(3)Ba3Cu tetrahedra, corners with three equivalent O(4)Ba3Cu tetrahedra,  an edgeedge with one I(2)Ba6 octahedra, and edges with two equivalent I(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. In the second O site, O(2) is bonded to three equivalent Ba(4) and one Cu(1) atom to form OBa3Cu tetrahedra that share corners with three equivalent I(2)Ba6 octahedra, corners with four equivalent I(1)Ba6 octahedra,  a cornercorner with one O(3)Ba3Cu tetrahedra, corners with two equivalent O(2)Ba3Cu tetrahedra,  an edgeedge with one I(1)Ba6 octahedra, and edges with two equivalent O(2)Ba3Cu tetrahedra. The corner-sharing octahedral tilt angles range from 15-86°. In the third O site, O(3) is bonded to one Ba(2), two equivalent Ba(1), and one Cu(1) atom to form distorted OBa3Cu tetrahedra that share corners with three equivalent I(2)Ba6 octahedra, corners with four equivalent I(1)Ba6 octahedra,  a cornercorner with one O(2)Ba3Cu tetrahedra, corners with two equivalent O(1)Ba3Cu tetrahedra, corners with two equivalent O(3)Ba3Cu tetrahedra, corners with two equivalent O(4)Ba3Cu tetrahedra, and  an edgeedge with one I(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 1-79°. In the fourth O site, O(4) is bonded to one Ba(3), two equivalent Ba(2), and one Cu(2) atom to form OBa3Cu tetrahedra that share  a cornercorner with one I(1)Ba6 octahedra, corners with two equivalent I(2)Ba6 octahedra, corners with two equivalent O(3)Ba3Cu tetrahedra, corners with two equivalent O(4)Ba3Cu tetrahedra, corners with three equivalent O(1)Ba3Cu tetrahedra, and edges with three equivalent I(2)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 8-33°. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Ba(3), two equivalent Ba(4), and three equivalent Ba(1) atoms to form distorted IBa6 octahedra that share  a cornercorner with one O(1)Ba3Cu tetrahedra,  a cornercorner with one O(4)Ba3Cu tetrahedra, corners with four equivalent O(2)Ba3Cu tetrahedra, corners with four equivalent O(3)Ba3Cu tetrahedra, edges with two equivalent I(2)Ba6 octahedra, edges with four equivalent I(1)Ba6 octahedra,  an edgeedge with one O(2)Ba3Cu tetrahedra,  an edgeedge with one O(3)Ba3Cu tetrahedra, and edges with two equivalent O(1)Ba3Cu tetrahedra. In the second I site, I(2) is bonded to one Ba(4), two equivalent Ba(3), and three equivalent Ba(2) atoms to form distorted IBa6 octahedra that share corners with two equivalent O(1)Ba3Cu tetrahedra, corners with two equivalent O(4)Ba3Cu tetrahedra, corners with three equivalent O(2)Ba3Cu tetrahedra, corners with three equivalent O(3)Ba3Cu tetrahedra, edges with two equivalent I(1)Ba6 octahedra, edges with four equivalent I(2)Ba6 octahedra,  an edgeedge with one O(1)Ba3Cu tetrahedra, and edges with three equivalent O(4)Ba3Cu tetrahedra. is represented by the CIF file [CIF]
data_Ba2CuIO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.444
_cell_length_b   11.085
_cell_length_c   14.131
_cell_angle_alpha   88.264
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   695.823
_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  0.750  0.091  0.679  1.0
  Ba  Ba1  1  0.250  0.297  0.893  1.0
  Ba  Ba2  1  0.750  0.168  0.143  1.0
  Ba  Ba3  1  0.750  0.703  0.107  1.0
  Ba  Ba4  1  0.250  0.909  0.321  1.0
  Ba  Ba5  1  0.250  0.419  0.404  1.0
  Ba  Ba6  1  0.750  0.581  0.596  1.0
  Ba  Ba7  1  0.250  0.832  0.857  1.0
  Cu  Cu8  1  0.250  0.332  0.652  1.0
  Cu  Cu9  1  0.750  0.668  0.348  1.0
  Cu  Cu10  1  0.250  0.934  0.092  1.0
  Cu  Cu11  1  0.750  0.066  0.908  1.0
  I  I12  1  0.750  0.152  0.412  1.0
  I  I13  1  0.250  0.436  0.142  1.0
  I  I14  1  0.750  0.564  0.858  1.0
  I  I15  1  0.250  0.848  0.588  1.0
  O  O16  1  0.750  0.944  0.827  1.0
  O  O17  1  0.750  0.533  0.419  1.0
  O  O18  1  0.750  0.802  0.273  1.0
  O  O19  1  0.250  0.791  0.035  1.0
  O  O20  1  0.250  0.467  0.581  1.0
  O  O21  1  0.250  0.198  0.727  1.0
  O  O22  1  0.750  0.209  0.965  1.0
  O  O23  1  0.250  0.056  0.173  1.0
[/CIF]
.