The compound described by Li2FeOF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. O(1) is bonded to one Li(2), one Li(3), and two equivalent Fe(1) atoms to form distorted corner-sharing OLi2Fe2 tetrahedra. There are two 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(3), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.957
_cell_length_c   5.957
_cell_angle_alpha   60.331
_cell_angle_beta   61.001
_cell_angle_gamma   61.001
_symmetry_Int_Tables_number   1
_cell_volume   152.035
_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  0.756  0.746  0.246  1.0
  F  F1  1  0.244  0.254  0.754  1.0
  F  F2  1  0.744  0.749  0.774  1.0
  F  F3  1  0.744  0.274  0.249  1.0
  F  F4  1  0.256  0.726  0.751  1.0
  F  F5  1  0.256  0.251  0.226  1.0
  Fe  Fe6  1  0.500  0.000  1.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Li  Li8  1  0.000  0.500  0.000  1.0
  Li  Li9  1  0.500  0.500  0.000  1.0
  Li  Li10  1  0.094  0.124  0.624  1.0
  Li  Li11  1  0.906  0.876  0.376  1.0
  O  O12  1  0.307  0.745  0.245  1.0
  O  O13  1  0.693  0.255  0.755  1.0
[/CIF]
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The compound described by Li2FeOF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. O(1) is bonded to one Li(2), one Li(3), and two equivalent Fe(1) atoms to form distorted corner-sharing OLi2Fe2 tetrahedra. There are two 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(3), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.957
_cell_length_c   5.957
_cell_angle_alpha   60.331
_cell_angle_beta   61.001
_cell_angle_gamma   61.001
_symmetry_Int_Tables_number   1
_cell_volume   152.035
_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  0.756  0.746  0.246  1.0
  F  F1  1  0.244  0.254  0.754  1.0
  F  F2  1  0.744  0.749  0.774  1.0
  F  F3  1  0.744  0.274  0.249  1.0
  F  F4  1  0.256  0.726  0.751  1.0
  F  F5  1  0.256  0.251  0.226  1.0
  Fe  Fe6  1  0.500  0.000  1.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Li  Li8  1  0.000  0.500  0.000  1.0
  Li  Li9  1  0.500  0.500  0.000  1.0
  Li  Li10  1  0.094  0.124  0.624  1.0
  Li  Li11  1  0.906  0.876  0.376  1.0
  O  O12  1  0.307  0.745  0.245  1.0
  O  O13  1  0.693  0.255  0.755  1.0
[/CIF]
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