The crystal structure described by Li2FeOF3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(5) atoms to form LiO2F4 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(3)OF5 octahedra. In the second Li site, Li(2) is bonded to one F(1), one F(2), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(3), and one F(4) atom to form FeO2F2 tetrahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(2), one F(4), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with four equivalent Li(3)OF5 octahedra. O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(3), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.903
_cell_length_b   5.949
_cell_length_c   5.982
_cell_angle_alpha   60.455
_cell_angle_beta   89.999
_cell_angle_gamma   60.259
_symmetry_Int_Tables_number   1
_cell_volume   150.139
_cell_formula_units_Z   2
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  0.740  0.020  0.724  1.0
  F  F1  1  0.742  0.016  0.250  1.0
  F  F2  1  0.252  0.997  0.264  1.0
  F  F3  1  0.255  0.989  0.758  1.0
  F  F4  1  0.733  0.489  0.242  1.0
  F  F5  1  0.278  0.489  0.242  1.0
  Fe  Fe6  1  0.110  0.281  0.874  1.0
  Fe  Fe7  1  0.508  0.484  0.987  1.0
  Li  Li8  1  0.510  0.481  0.510  1.0
  Li  Li9  1  0.872  0.755  0.106  1.0
  Li  Li10  1  0.520  0.991  0.511  1.0
  Li  Li11  1  0.989  0.991  0.511  1.0
  O  O12  1  0.733  0.508  0.761  1.0
  O  O13  1  0.259  0.508  0.761  1.0
[/CIF]
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The crystal structure described by Li2FeOF3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(5) atoms to form LiO2F4 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(3)OF5 octahedra. In the second Li site, Li(2) is bonded to one F(1), one F(2), and two equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(3)OF5 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(3), and one F(4) atom to form FeO2F2 tetrahedra that share corners with three equivalent Li(1)O2F4 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), one F(2), one F(4), and two equivalent F(5) atoms to form FeO2F4 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Fe(1)O2F2 tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with four equivalent Li(3)OF5 octahedra. O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(3), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.903
_cell_length_b   5.949
_cell_length_c   5.982
_cell_angle_alpha   60.455
_cell_angle_beta   89.999
_cell_angle_gamma   60.259
_symmetry_Int_Tables_number   1
_cell_volume   150.139
_cell_formula_units_Z   2
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  0.740  0.020  0.724  1.0
  F  F1  1  0.742  0.016  0.250  1.0
  F  F2  1  0.252  0.997  0.264  1.0
  F  F3  1  0.255  0.989  0.758  1.0
  F  F4  1  0.733  0.489  0.242  1.0
  F  F5  1  0.278  0.489  0.242  1.0
  Fe  Fe6  1  0.110  0.281  0.874  1.0
  Fe  Fe7  1  0.508  0.484  0.987  1.0
  Li  Li8  1  0.510  0.481  0.510  1.0
  Li  Li9  1  0.872  0.755  0.106  1.0
  Li  Li10  1  0.520  0.991  0.511  1.0
  Li  Li11  1  0.989  0.991  0.511  1.0
  O  O12  1  0.733  0.508  0.761  1.0
  O  O13  1  0.259  0.508  0.761  1.0
[/CIF]
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