The compound described by Sr2FeO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(1), four equivalent O(2), and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share  a cornercorner with one F(1)Sr5Fe octahedra, corners with four equivalent O(1)Sr5Fe octahedra, corners with twelve equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr5Fe octahedra, edges with four equivalent F(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. 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(2)Sr4Fe2 octahedra, corners with six equivalent O(1)Sr5Fe octahedra, corners with six equivalent F(1)Sr5Fe octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, faces with two equivalent F(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 18-52°. F(1) is bonded to one Sr(2), four equivalent Sr(1), and one Fe(1) atom to form distorted FSr5Fe octahedra that share  a cornercorner with one O(1)Sr5Fe octahedra, corners with four equivalent F(1)Sr5Fe octahedra, corners with twelve equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr5Fe octahedra, edges with four equivalent F(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-49°. is represented by the CIF file [CIF]
data_Sr2FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.930
_cell_length_b   3.930
_cell_length_c   7.084
_cell_angle_alpha   73.897
_cell_angle_beta   73.897
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.635
_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
  F  F0  1  0.177  0.177  0.645  1.0
  Fe  Fe1  1  0.981  0.982  0.037  1.0
  O  O2  1  0.831  0.832  0.337  1.0
  O  O3  1  0.006  0.506  0.988  1.0
  O  O4  1  0.506  0.006  0.988  1.0
  Sr  Sr5  1  0.635  0.635  0.730  1.0
  Sr  Sr6  1  0.363  0.363  0.273  1.0
[/CIF]
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The compound described by Sr2FeO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(1), four equivalent O(2), and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share  a cornercorner with one F(1)Sr5Fe octahedra, corners with four equivalent O(1)Sr5Fe octahedra, corners with twelve equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr5Fe octahedra, edges with four equivalent F(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. 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(2)Sr4Fe2 octahedra, corners with six equivalent O(1)Sr5Fe octahedra, corners with six equivalent F(1)Sr5Fe octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, faces with two equivalent F(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 18-52°. F(1) is bonded to one Sr(2), four equivalent Sr(1), and one Fe(1) atom to form distorted FSr5Fe octahedra that share  a cornercorner with one O(1)Sr5Fe octahedra, corners with four equivalent F(1)Sr5Fe octahedra, corners with twelve equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr5Fe octahedra, edges with four equivalent F(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-49°. is represented by the CIF file [CIF]
data_Sr2FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.930
_cell_length_b   3.930
_cell_length_c   7.084
_cell_angle_alpha   73.897
_cell_angle_beta   73.897
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.635
_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
  F  F0  1  0.177  0.177  0.645  1.0
  Fe  Fe1  1  0.981  0.982  0.037  1.0
  O  O2  1  0.831  0.832  0.337  1.0
  O  O3  1  0.006  0.506  0.988  1.0
  O  O4  1  0.506  0.006  0.988  1.0
  Sr  Sr5  1  0.635  0.635  0.730  1.0
  Sr  Sr6  1  0.363  0.363  0.273  1.0
[/CIF]
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