The structure described by Ba3Fe2O5Cl2 crystallizes in the orthorhombic I2_12_12_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(4), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent Cl(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Ba(3), two equivalent Ba(2), and two equivalent Fe(1) atoms. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Fe(1) atoms. In the fourth O site, O(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Fe(1) atom to form corner-sharing OBa3Fe tetrahedra. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms. is represented by the CIF card [CIF]
data_Ba3Fe2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.778
_cell_length_b   8.778
_cell_length_c   8.778
_cell_angle_alpha   109.328
_cell_angle_beta   109.580
_cell_angle_gamma   109.506
_symmetry_Int_Tables_number   1
_cell_volume   520.734
_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  0.405  0.250  0.655  1.0
  Ba  Ba1  1  0.656  0.406  0.250  1.0
  Ba  Ba2  1  0.750  0.844  0.094  1.0
  Ba  Ba3  1  0.095  0.750  0.845  1.0
  Ba  Ba4  1  0.250  0.656  0.406  1.0
  Ba  Ba5  1  0.844  0.094  0.750  1.0
  Fe  Fe6  1  0.309  0.499  1.000  1.0
  Fe  Fe7  1  0.501  0.001  0.310  1.0
  Fe  Fe8  1  0.191  0.191  0.190  1.0
  Fe  Fe9  1  0.999  0.309  0.500  1.0
  Cl  Cl10  1  0.614  0.614  0.614  1.0
  Cl  Cl11  1  0.500  0.000  0.886  1.0
  Cl  Cl12  1  0.886  0.500  1.000  1.0
  Cl  Cl13  1  1.000  0.886  0.500  1.0
  O  O14  1  0.521  0.500  1.000  1.0
  O  O15  1  0.500  0.000  0.521  1.0
  O  O16  1  1.000  0.521  0.500  1.0
  O  O17  1  0.979  0.979  0.979  1.0
  O  O18  1  0.142  0.250  0.392  1.0
  O  O19  1  0.250  0.390  0.140  1.0
  O  O20  1  0.358  0.750  0.108  1.0
  O  O21  1  0.391  0.141  0.250  1.0
  O  O22  1  0.750  0.110  0.360  1.0
  O  O23  1  0.109  0.359  0.750  1.0
[/CIF]
.
The structure described by Ba3Fe2O5Cl2 crystallizes in the orthorhombic I2_12_12_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(4), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent Cl(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Ba(3), two equivalent Ba(2), and two equivalent Fe(1) atoms. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Fe(1) atoms. In the fourth O site, O(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Fe(1) atom to form corner-sharing OBa3Fe tetrahedra. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms. is represented by the CIF card [CIF]
data_Ba3Fe2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.778
_cell_length_b   8.778
_cell_length_c   8.778
_cell_angle_alpha   109.328
_cell_angle_beta   109.580
_cell_angle_gamma   109.506
_symmetry_Int_Tables_number   1
_cell_volume   520.734
_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  0.405  0.250  0.655  1.0
  Ba  Ba1  1  0.656  0.406  0.250  1.0
  Ba  Ba2  1  0.750  0.844  0.094  1.0
  Ba  Ba3  1  0.095  0.750  0.845  1.0
  Ba  Ba4  1  0.250  0.656  0.406  1.0
  Ba  Ba5  1  0.844  0.094  0.750  1.0
  Fe  Fe6  1  0.309  0.499  1.000  1.0
  Fe  Fe7  1  0.501  0.001  0.310  1.0
  Fe  Fe8  1  0.191  0.191  0.190  1.0
  Fe  Fe9  1  0.999  0.309  0.500  1.0
  Cl  Cl10  1  0.614  0.614  0.614  1.0
  Cl  Cl11  1  0.500  0.000  0.886  1.0
  Cl  Cl12  1  0.886  0.500  1.000  1.0
  Cl  Cl13  1  1.000  0.886  0.500  1.0
  O  O14  1  0.521  0.500  1.000  1.0
  O  O15  1  0.500  0.000  0.521  1.0
  O  O16  1  1.000  0.521  0.500  1.0
  O  O17  1  0.979  0.979  0.979  1.0
  O  O18  1  0.142  0.250  0.392  1.0
  O  O19  1  0.250  0.390  0.140  1.0
  O  O20  1  0.358  0.750  0.108  1.0
  O  O21  1  0.391  0.141  0.250  1.0
  O  O22  1  0.750  0.110  0.360  1.0
  O  O23  1  0.109  0.359  0.750  1.0
[/CIF]
.