The material structure described by LiFe5O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(3), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share corners with three equivalent Fe(4)O2F2 tetrahedra, corners with three equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with four equivalent Fe(1)O3F3 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(4)O2F2 tetrahedra, corners with three equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), one F(3), and two equivalent F(2) atoms to form FeOF3 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Fe(3)O2F4 octahedra, and corners with six equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-67°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with three equivalent Fe(4)O2F2 tetrahedra, corners with three equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Fe(1)O3F3 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), and two equivalent F(1) atoms to form FeO2F2 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Fe(3)O2F4 octahedra, and corners with six equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(3), one Fe(4), and two equivalent Fe(1) atoms to form distorted corner-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form corner-sharing OFe4 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(4), and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.259
_cell_length_b   6.259
_cell_length_c   6.379
_cell_angle_alpha   59.949
_cell_angle_beta   59.949
_cell_angle_gamma   59.828
_symmetry_Int_Tables_number   1
_cell_volume   176.322
_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
  Li  Li0  1  0.618  0.618  0.127  1.0
  Fe  Fe1  1  0.610  0.138  0.611  1.0
  Fe  Fe2  1  0.965  0.965  0.065  1.0
  Fe  Fe3  1  0.622  0.622  0.625  1.0
  Fe  Fe4  1  0.293  0.293  0.201  1.0
  Fe  Fe5  1  0.138  0.610  0.611  1.0
  O  O6  1  0.398  0.398  0.826  1.0
  O  O7  1  0.847  0.847  0.439  1.0
  O  O8  1  0.393  0.393  0.376  1.0
  F  F9  1  0.875  0.384  0.360  1.0
  F  F10  1  0.870  0.374  0.889  1.0
  F  F11  1  0.374  0.870  0.889  1.0
  F  F12  1  0.863  0.863  0.871  1.0
  F  F13  1  0.384  0.875  0.360  1.0
[/CIF]
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The material structure described by LiFe5O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(3), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share corners with three equivalent Fe(4)O2F2 tetrahedra, corners with three equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with four equivalent Fe(1)O3F3 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(4)O2F2 tetrahedra, corners with three equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), one F(3), and two equivalent F(2) atoms to form FeOF3 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Fe(3)O2F4 octahedra, and corners with six equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-67°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with three equivalent Fe(4)O2F2 tetrahedra, corners with three equivalent Fe(2)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Fe(1)O3F3 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), and two equivalent F(1) atoms to form FeO2F2 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Fe(3)O2F4 octahedra, and corners with six equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(3), one Fe(4), and two equivalent Fe(1) atoms to form distorted corner-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form corner-sharing OFe4 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(4), and two equivalent Fe(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.259
_cell_length_b   6.259
_cell_length_c   6.379
_cell_angle_alpha   59.949
_cell_angle_beta   59.949
_cell_angle_gamma   59.828
_symmetry_Int_Tables_number   1
_cell_volume   176.322
_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
  Li  Li0  1  0.618  0.618  0.127  1.0
  Fe  Fe1  1  0.610  0.138  0.611  1.0
  Fe  Fe2  1  0.965  0.965  0.065  1.0
  Fe  Fe3  1  0.622  0.622  0.625  1.0
  Fe  Fe4  1  0.293  0.293  0.201  1.0
  Fe  Fe5  1  0.138  0.610  0.611  1.0
  O  O6  1  0.398  0.398  0.826  1.0
  O  O7  1  0.847  0.847  0.439  1.0
  O  O8  1  0.393  0.393  0.376  1.0
  F  F9  1  0.875  0.384  0.360  1.0
  F  F10  1  0.870  0.374  0.889  1.0
  F  F11  1  0.374  0.870  0.889  1.0
  F  F12  1  0.863  0.863  0.871  1.0
  F  F13  1  0.384  0.875  0.360  1.0
[/CIF]
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