The crystal structure described by Li3Fe3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), one F(6), and one F(7) atom to form LiF4 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and corners with three equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), and one F(5) atom to form LiOF3 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and corners with three equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form FeOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the second F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom. In the fourth F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one Fe(3) atom. In the fifth F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom. In the sixth F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the seventh F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.185
_cell_length_b   6.185
_cell_length_c   10.749
_cell_angle_alpha   72.905
_cell_angle_beta   72.905
_cell_angle_gamma   58.840
_symmetry_Int_Tables_number   1
_cell_volume   331.236
_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
  Li  Li0  1  0.992  0.505  0.000  1.0
  Li  Li1  1  0.563  0.557  0.310  1.0
  Li  Li2  1  0.644  0.116  0.129  1.0
  Li  Li3  1  0.116  0.644  0.629  1.0
  Li  Li4  1  0.505  0.992  0.500  1.0
  Li  Li5  1  0.557  0.563  0.810  1.0
  Fe  Fe6  1  0.303  0.809  0.067  1.0
  Fe  Fe7  1  0.060  0.576  0.306  1.0
  Fe  Fe8  1  0.060  0.054  0.308  1.0
  Fe  Fe9  1  0.054  0.060  0.808  1.0
  Fe  Fe10  1  0.576  0.060  0.806  1.0
  Fe  Fe11  1  0.809  0.303  0.567  1.0
  O  O12  1  0.973  0.912  0.189  1.0
  O  O13  1  0.912  0.973  0.689  1.0
  F  F14  1  0.205  0.680  0.431  1.0
  F  F15  1  0.437  0.920  0.198  1.0
  F  F16  1  0.697  0.653  0.442  1.0
  F  F17  1  0.179  0.206  0.425  1.0
  F  F18  1  0.450  0.439  0.194  1.0
  F  F19  1  0.931  0.432  0.197  1.0
  F  F20  1  0.699  0.198  0.428  1.0
  F  F21  1  0.198  0.699  0.928  1.0
  F  F22  1  0.432  0.931  0.697  1.0
  F  F23  1  0.206  0.179  0.925  1.0
  F  F24  1  0.653  0.697  0.942  1.0
  F  F25  1  0.439  0.450  0.694  1.0
  F  F26  1  0.920  0.437  0.698  1.0
  F  F27  1  0.680  0.205  0.931  1.0
[/CIF]
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The crystal structure described by Li3Fe3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), one F(6), and one F(7) atom to form LiF4 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and corners with three equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), and one F(5) atom to form LiOF3 tetrahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and corners with three equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form FeOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(3), one F(4), one F(5), and one F(6) atom to form FeOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(6), and one F(7) atom to form FeOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and edges with two equivalent Fe(2)OF5 octahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the second F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom. In the fourth F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one Fe(3) atom. In the fifth F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom. In the sixth F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the seventh F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.185
_cell_length_b   6.185
_cell_length_c   10.749
_cell_angle_alpha   72.905
_cell_angle_beta   72.905
_cell_angle_gamma   58.840
_symmetry_Int_Tables_number   1
_cell_volume   331.236
_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
  Li  Li0  1  0.992  0.505  0.000  1.0
  Li  Li1  1  0.563  0.557  0.310  1.0
  Li  Li2  1  0.644  0.116  0.129  1.0
  Li  Li3  1  0.116  0.644  0.629  1.0
  Li  Li4  1  0.505  0.992  0.500  1.0
  Li  Li5  1  0.557  0.563  0.810  1.0
  Fe  Fe6  1  0.303  0.809  0.067  1.0
  Fe  Fe7  1  0.060  0.576  0.306  1.0
  Fe  Fe8  1  0.060  0.054  0.308  1.0
  Fe  Fe9  1  0.054  0.060  0.808  1.0
  Fe  Fe10  1  0.576  0.060  0.806  1.0
  Fe  Fe11  1  0.809  0.303  0.567  1.0
  O  O12  1  0.973  0.912  0.189  1.0
  O  O13  1  0.912  0.973  0.689  1.0
  F  F14  1  0.205  0.680  0.431  1.0
  F  F15  1  0.437  0.920  0.198  1.0
  F  F16  1  0.697  0.653  0.442  1.0
  F  F17  1  0.179  0.206  0.425  1.0
  F  F18  1  0.450  0.439  0.194  1.0
  F  F19  1  0.931  0.432  0.197  1.0
  F  F20  1  0.699  0.198  0.428  1.0
  F  F21  1  0.198  0.699  0.928  1.0
  F  F22  1  0.432  0.931  0.697  1.0
  F  F23  1  0.206  0.179  0.925  1.0
  F  F24  1  0.653  0.697  0.942  1.0
  F  F25  1  0.439  0.450  0.694  1.0
  F  F26  1  0.920  0.437  0.698  1.0
  F  F27  1  0.680  0.205  0.931  1.0
[/CIF]
.