The crystal structure described by LiSr2FeO3F crystallizes in the tetragonal I4mm space group. Li(1) is bonded in a distorted square co-planar geometry to one Sr(1) and four equivalent O(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one Li(1), one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(2) and one F(1) atom to form a mixture of distorted edge and corner-sharing SrO4F square pyramids. Fe(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Sr(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form OSr5Fe octahedra that share corners with four equivalent O(2)Sr5Fe octahedra, edges with four equivalent O(2)Sr5Fe octahedra, and edges with four equivalent F(1)Sr5 square pyramids. The corner-sharing octahedral tilt angles are 7°. F(1) is bonded to one Sr(2) and four equivalent Sr(1) atoms to form distorted FSr5 square pyramids that share corners with four equivalent F(1)Sr5 square pyramids, edges with four equivalent O(2)Sr5Fe octahedra, and edges with four equivalent F(1)Sr5 square pyramids. is represented by the CIF card [CIF]
data_Sr2LiFeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.768
_cell_length_b   3.768
_cell_length_c   8.487
_cell_angle_alpha   77.176
_cell_angle_beta   77.176
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.381
_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  0.354  0.354  0.292  1.0
  Sr  Sr1  1  0.672  0.672  0.656  1.0
  Li  Li2  1  0.502  0.502  0.996  1.0
  Fe  Fe3  1  0.022  0.022  0.957  1.0
  O  O4  1  0.975  0.475  0.051  1.0
  O  O5  1  0.475  0.975  0.051  1.0
  O  O6  1  0.183  0.183  0.635  1.0
  F  F7  1  0.818  0.818  0.364  1.0
[/CIF]
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The crystal structure described by LiSr2FeO3F crystallizes in the tetragonal I4mm space group. Li(1) is bonded in a distorted square co-planar geometry to one Sr(1) and four equivalent O(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one Li(1), one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(2) and one F(1) atom to form a mixture of distorted edge and corner-sharing SrO4F square pyramids. Fe(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Sr(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form OSr5Fe octahedra that share corners with four equivalent O(2)Sr5Fe octahedra, edges with four equivalent O(2)Sr5Fe octahedra, and edges with four equivalent F(1)Sr5 square pyramids. The corner-sharing octahedral tilt angles are 7°. F(1) is bonded to one Sr(2) and four equivalent Sr(1) atoms to form distorted FSr5 square pyramids that share corners with four equivalent F(1)Sr5 square pyramids, edges with four equivalent O(2)Sr5Fe octahedra, and edges with four equivalent F(1)Sr5 square pyramids. is represented by the CIF card [CIF]
data_Sr2LiFeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.768
_cell_length_b   3.768
_cell_length_c   8.487
_cell_angle_alpha   77.176
_cell_angle_beta   77.176
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.381
_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  0.354  0.354  0.292  1.0
  Sr  Sr1  1  0.672  0.672  0.656  1.0
  Li  Li2  1  0.502  0.502  0.996  1.0
  Fe  Fe3  1  0.022  0.022  0.957  1.0
  O  O4  1  0.975  0.475  0.051  1.0
  O  O5  1  0.475  0.975  0.051  1.0
  O  O6  1  0.183  0.183  0.635  1.0
  F  F7  1  0.818  0.818  0.364  1.0
[/CIF]
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