The material described by Sr3Fe2O5Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with eight equivalent Fe(1)ClO5 square pyramids. Fe(1) is bonded to one O(2), four equivalent O(1), and one Cl(1) atom to form distorted FeClO5 square pyramids that share corners with five equivalent Fe(1)ClO5 square pyramids and faces with four equivalent Sr(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Sr(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_Sr3Fe2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.000
_cell_length_b   4.000
_cell_length_c   12.491
_cell_angle_alpha   80.785
_cell_angle_beta   80.789
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   194.648
_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
  Sr  Sr0  1  0.655  0.655  0.689  1.0
  Sr  Sr1  1  0.345  0.345  0.311  1.0
  Sr  Sr2  1  0.500  0.500  1.000  1.0
  Fe  Fe3  1  0.921  0.921  0.158  1.0
  Fe  Fe4  1  0.079  0.079  0.842  1.0
  Cl  Cl5  1  0.203  0.203  0.594  1.0
  Cl  Cl6  1  0.797  0.797  0.406  1.0
  O  O7  1  0.910  0.410  0.180  1.0
  O  O8  1  0.410  0.910  0.180  1.0
  O  O9  1  0.090  0.590  0.820  1.0
  O  O10  1  1.000  1.000  0.000  1.0
  O  O11  1  0.590  0.090  0.820  1.0
[/CIF]
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The material described by Sr3Fe2O5Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with eight equivalent Fe(1)ClO5 square pyramids. Fe(1) is bonded to one O(2), four equivalent O(1), and one Cl(1) atom to form distorted FeClO5 square pyramids that share corners with five equivalent Fe(1)ClO5 square pyramids and faces with four equivalent Sr(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Sr(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_Sr3Fe2Cl2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.000
_cell_length_b   4.000
_cell_length_c   12.491
_cell_angle_alpha   80.785
_cell_angle_beta   80.789
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   194.648
_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
  Sr  Sr0  1  0.655  0.655  0.689  1.0
  Sr  Sr1  1  0.345  0.345  0.311  1.0
  Sr  Sr2  1  0.500  0.500  1.000  1.0
  Fe  Fe3  1  0.921  0.921  0.158  1.0
  Fe  Fe4  1  0.079  0.079  0.842  1.0
  Cl  Cl5  1  0.203  0.203  0.594  1.0
  Cl  Cl6  1  0.797  0.797  0.406  1.0
  O  O7  1  0.910  0.410  0.180  1.0
  O  O8  1  0.410  0.910  0.180  1.0
  O  O9  1  0.090  0.590  0.820  1.0
  O  O10  1  1.000  1.000  0.000  1.0
  O  O11  1  0.590  0.090  0.820  1.0
[/CIF]
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