The material structure described by Sr3Fe2S2O5 crystallizes in the tetragonal I4/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)SO5 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(1) atoms. Fe(1) is bonded to one S(1), one O(2), and four equivalent O(1) atoms to form distorted FeSO5 octahedra that share corners with five equivalent Fe(1)SO5 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. S(1) is bonded in a 6-coordinate geometry to five equivalent Sr(2) and one Fe(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Sr3Fe2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   4.021
_cell_length_c   11.953
_cell_angle_alpha   99.683
_cell_angle_beta   99.683
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.685
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.659  0.659  0.318  1.0
  Sr  Sr2  1  0.341  0.341  0.682  1.0
  Fe  Fe3  1  0.083  0.083  0.165  1.0
  Fe  Fe4  1  0.917  0.917  0.835  1.0
  S  S5  1  0.191  0.191  0.383  1.0
  S  S6  1  0.809  0.809  0.617  1.0
  O  O7  1  0.085  0.585  0.169  1.0
  O  O8  1  0.585  0.085  0.169  1.0
  O  O9  1  0.915  0.415  0.831  1.0
  O  O10  1  0.415  0.915  0.831  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Sr3Fe2S2O5 crystallizes in the tetragonal I4/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)SO5 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(1) atoms. Fe(1) is bonded to one S(1), one O(2), and four equivalent O(1) atoms to form distorted FeSO5 octahedra that share corners with five equivalent Fe(1)SO5 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. S(1) is bonded in a 6-coordinate geometry to five equivalent Sr(2) and one Fe(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Sr3Fe2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   4.021
_cell_length_c   11.953
_cell_angle_alpha   99.683
_cell_angle_beta   99.683
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.685
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.659  0.659  0.318  1.0
  Sr  Sr2  1  0.341  0.341  0.682  1.0
  Fe  Fe3  1  0.083  0.083  0.165  1.0
  Fe  Fe4  1  0.917  0.917  0.835  1.0
  S  S5  1  0.191  0.191  0.383  1.0
  S  S6  1  0.809  0.809  0.617  1.0
  O  O7  1  0.085  0.585  0.169  1.0
  O  O8  1  0.585  0.085  0.169  1.0
  O  O9  1  0.915  0.415  0.831  1.0
  O  O10  1  0.415  0.915  0.831  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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