The crystal structure described by Sr3Fe2O5Cl crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Cl(1) atoms. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-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(1) and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a body-centered cubic geometry to eight equivalent Sr(2) atoms. is represented by the CIF card [CIF]
data_Sr3Fe2ClO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.920
_cell_length_b   3.920
_cell_length_c   11.594
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.192
_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  0.000  0.000  0.000  1.0
  Sr  Sr1  1  0.000  0.000  0.679  1.0
  Sr  Sr2  1  0.000  0.000  0.321  1.0
  Fe  Fe3  1  0.500  0.500  0.827  1.0
  Fe  Fe4  1  0.500  0.500  0.173  1.0
  Cl  Cl5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.800  1.0
  O  O7  1  0.000  0.500  0.800  1.0
  O  O8  1  0.500  0.000  0.200  1.0
  O  O9  1  0.000  0.500  0.200  1.0
  O  O10  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Sr3Fe2O5Cl crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5 square pyramids. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Cl(1) atoms. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-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(1) and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a body-centered cubic geometry to eight equivalent Sr(2) atoms. is represented by the CIF card [CIF]
data_Sr3Fe2ClO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.920
_cell_length_b   3.920
_cell_length_c   11.594
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.192
_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  0.000  0.000  0.000  1.0
  Sr  Sr1  1  0.000  0.000  0.679  1.0
  Sr  Sr2  1  0.000  0.000  0.321  1.0
  Fe  Fe3  1  0.500  0.500  0.827  1.0
  Fe  Fe4  1  0.500  0.500  0.173  1.0
  Cl  Cl5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.800  1.0
  O  O7  1  0.000  0.500  0.800  1.0
  O  O8  1  0.500  0.000  0.200  1.0
  O  O9  1  0.000  0.500  0.200  1.0
  O  O10  1  0.500  0.500  0.000  1.0
[/CIF]
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