The crystal structure described by Sr3Fe2O4F3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to eight equivalent O(1) and four equivalent F(1) atoms to form SrO8F4 cuboctahedra that share corners with four equivalent Sr(1)O8F4 cuboctahedra, faces with four equivalent Sr(1)O8F4 cuboctahedra, and faces with eight equivalent Fe(1)O4F2 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent F(2) atoms. Fe(1) is bonded to four equivalent O(1), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with five equivalent Fe(1)O4F2 octahedra and faces with four equivalent Sr(1)O8F4 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent F(1)Sr4Fe2 octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, edges with three equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent F(1)Sr4Fe2 octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted FSr4Fe2 octahedra that share corners with four equivalent F(1)Sr4Fe2 octahedra, corners with sixteen equivalent O(1)Sr4Fe2 octahedra, edges with four equivalent F(1)Sr4Fe2 octahedra, and faces with eight equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second F site, F(2) is bonded in a 6-coordinate geometry to five equivalent Sr(2) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Fe2O4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.941
_cell_length_b   10.941
_cell_length_c   10.941
_cell_angle_alpha   158.760
_cell_angle_beta   158.760
_cell_angle_gamma   30.215
_symmetry_Int_Tables_number   1
_cell_volume   171.772
_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  0.672  0.672  0.000  1.0
  Sr  Sr2  1  0.328  0.328  0.000  1.0
  Fe  Fe3  1  0.901  0.901  0.000  1.0
  Fe  Fe4  1  0.099  0.099  0.000  1.0
  O  O5  1  0.900  0.400  0.500  1.0
  O  O6  1  0.600  0.100  0.500  1.0
  O  O7  1  0.100  0.600  0.500  1.0
  O  O8  1  0.400  0.900  0.500  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.791  0.791  0.000  1.0
  F  F11  1  0.209  0.209  0.000  1.0
[/CIF]
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The crystal structure described by Sr3Fe2O4F3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to eight equivalent O(1) and four equivalent F(1) atoms to form SrO8F4 cuboctahedra that share corners with four equivalent Sr(1)O8F4 cuboctahedra, faces with four equivalent Sr(1)O8F4 cuboctahedra, and faces with eight equivalent Fe(1)O4F2 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent F(2) atoms. Fe(1) is bonded to four equivalent O(1), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with five equivalent Fe(1)O4F2 octahedra and faces with four equivalent Sr(1)O8F4 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent F(1)Sr4Fe2 octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, edges with three equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent F(1)Sr4Fe2 octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form distorted FSr4Fe2 octahedra that share corners with four equivalent F(1)Sr4Fe2 octahedra, corners with sixteen equivalent O(1)Sr4Fe2 octahedra, edges with four equivalent F(1)Sr4Fe2 octahedra, and faces with eight equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second F site, F(2) is bonded in a 6-coordinate geometry to five equivalent Sr(2) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Fe2O4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.941
_cell_length_b   10.941
_cell_length_c   10.941
_cell_angle_alpha   158.760
_cell_angle_beta   158.760
_cell_angle_gamma   30.215
_symmetry_Int_Tables_number   1
_cell_volume   171.772
_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  0.672  0.672  0.000  1.0
  Sr  Sr2  1  0.328  0.328  0.000  1.0
  Fe  Fe3  1  0.901  0.901  0.000  1.0
  Fe  Fe4  1  0.099  0.099  0.000  1.0
  O  O5  1  0.900  0.400  0.500  1.0
  O  O6  1  0.600  0.100  0.500  1.0
  O  O7  1  0.100  0.600  0.500  1.0
  O  O8  1  0.400  0.900  0.500  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.791  0.791  0.000  1.0
  F  F11  1  0.209  0.209  0.000  1.0
[/CIF]
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