The material described by Sr3Fe2O4F4 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), 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 distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent F(3), and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), 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 0-6°. 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 distorted OSr4Fe2 octahedra that share corners with two equivalent O(2)Sr4Fe2 octahedra, corners with four equivalent F(1)Sr4Fe2 octahedra, corners with six equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent F(3)Sr4 tetrahedra,  an edgeedge with one O(2)Sr4Fe2 octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent F(1)Sr4Fe2 octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the second O site, O(2) 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 two equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent F(1)Sr4Fe2 octahedra, corners with six equivalent O(2)Sr4Fe2 octahedra, corners with two equivalent F(3)Sr4 tetrahedra,  an edgeedge with one O(1)Sr4Fe2 octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra,  an edgeedge with one F(3)Sr4 tetrahedra, 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 2-60°. There are three 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 eight equivalent O(1)Sr4Fe2 octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent F(1)Sr4Fe2 octahedra, faces with four equivalent O(1)Sr4Fe2 octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second F site, F(2) is bonded in a distorted single-bond geometry to four equivalent Sr(2) and one Fe(1) atom. In the third F site, F(3) is bonded to four equivalent Sr(2) atoms to form FSr4 tetrahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent F(3)Sr4 tetrahedra, and edges with two equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-63°. is represented by the CIF file [CIF]
data_Sr3Fe2(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.652
_cell_length_b   11.652
_cell_length_c   11.652
_cell_angle_alpha   160.395
_cell_angle_beta   160.395
_cell_angle_gamma   27.864
_symmetry_Int_Tables_number   1
_cell_volume   178.015
_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  0.909  0.909  0.000  1.0
  Fe  Fe4  1  0.091  0.091  0.000  1.0
  O  O5  1  0.908  0.408  0.500  1.0
  O  O6  1  0.592  0.092  0.500  1.0
  O  O7  1  0.087  0.587  0.500  1.0
  O  O8  1  0.413  0.913  0.500  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.820  0.820  0.000  1.0
  F  F11  1  0.180  0.180  0.000  1.0
  F  F12  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by Sr3Fe2O4F4 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1), four equivalent O(2), 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 distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent F(3), and four equivalent F(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), 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 0-6°. 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 distorted OSr4Fe2 octahedra that share corners with two equivalent O(2)Sr4Fe2 octahedra, corners with four equivalent F(1)Sr4Fe2 octahedra, corners with six equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent F(3)Sr4 tetrahedra,  an edgeedge with one O(2)Sr4Fe2 octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent F(1)Sr4Fe2 octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the second O site, O(2) 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 two equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent F(1)Sr4Fe2 octahedra, corners with six equivalent O(2)Sr4Fe2 octahedra, corners with two equivalent F(3)Sr4 tetrahedra,  an edgeedge with one O(1)Sr4Fe2 octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra,  an edgeedge with one F(3)Sr4 tetrahedra, 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 2-60°. There are three 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 eight equivalent O(1)Sr4Fe2 octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent F(1)Sr4Fe2 octahedra, faces with four equivalent O(1)Sr4Fe2 octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second F site, F(2) is bonded in a distorted single-bond geometry to four equivalent Sr(2) and one Fe(1) atom. In the third F site, F(3) is bonded to four equivalent Sr(2) atoms to form FSr4 tetrahedra that share corners with four equivalent O(2)Sr4Fe2 octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent F(3)Sr4 tetrahedra, and edges with two equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-63°. is represented by the CIF file [CIF]
data_Sr3Fe2(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.652
_cell_length_b   11.652
_cell_length_c   11.652
_cell_angle_alpha   160.395
_cell_angle_beta   160.395
_cell_angle_gamma   27.864
_symmetry_Int_Tables_number   1
_cell_volume   178.015
_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  0.909  0.909  0.000  1.0
  Fe  Fe4  1  0.091  0.091  0.000  1.0
  O  O5  1  0.908  0.408  0.500  1.0
  O  O6  1  0.592  0.092  0.500  1.0
  O  O7  1  0.087  0.587  0.500  1.0
  O  O8  1  0.413  0.913  0.500  1.0
  F  F9  1  0.000  0.000  0.000  1.0
  F  F10  1  0.820  0.820  0.000  1.0
  F  F11  1  0.180  0.180  0.000  1.0
  F  F12  1  0.250  0.750  0.500  1.0
[/CIF]
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