The material structure described by Li3Fe3OF7 crystallizes in the monoclinic Pm 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), and one F(6) atom to form distorted LiO2F2 trigonal pyramids that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(1)O2F4 octahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Fe(1)O2F4 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 13-71°. In the second Li site, Li(2) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with four equivalent Fe(3)OF5 octahedra,  a cornercorner with one Li(1)O2F2 trigonal pyramid, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one F(2), one F(4), and two equivalent F(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(3), one F(6), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with three equivalent Li(1)O2F2 trigonal pyramids, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(3)OF5 octahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-50°. In the second Fe site, Fe(2) is bonded to one F(2), one F(7), two equivalent F(3), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Fe site, Fe(3) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(6) atoms to form FeOF5 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(3)OF5 octahedra, and edges with two equivalent Li(1)O2F2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-53°. O(1) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form edge-sharing OLi2Fe3 square pyramids. There are seven 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 Fe(3) atoms. In the second F site, F(2) is bonded to one Li(3), two equivalent Li(2), and one Fe(2) atom to form distorted FLi3Fe tetrahedra that share corners with two equivalent F(5)Li3Fe2 square pyramids, corners with two equivalent F(2)Li3Fe tetrahedra, and edges with two equivalent F(5)Li3Fe2 square pyramids. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Li(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded to one Li(2), two equivalent Li(3), and two equivalent Fe(2) atoms to form FLi3Fe2 square pyramids that share corners with two equivalent F(2)Li3Fe tetrahedra, edges with two equivalent F(5)Li3Fe2 square pyramids, and edges with two equivalent F(2)Li3Fe tetrahedra. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Fe(3) atoms. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li3Fe3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.119
_cell_length_b   5.189
_cell_length_c   10.260
_cell_angle_alpha   89.771
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.025
_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  0.000  0.612  0.043  1.0
  Li  Li1  1  0.000  0.525  0.357  1.0
  Li  Li2  1  0.500  0.054  0.447  1.0
  Fe  Fe3  1  0.000  0.977  0.872  1.0
  Fe  Fe4  1  0.500  0.479  0.635  1.0
  Fe  Fe5  1  0.500  0.034  0.136  1.0
  O  O6  1  0.500  0.818  0.976  1.0
  F  F7  1  0.000  0.789  0.219  1.0
  F  F8  1  0.500  0.696  0.463  1.0
  F  F9  1  0.000  0.679  0.717  1.0
  F  F10  1  0.500  0.269  0.295  1.0
  F  F11  1  0.000  0.257  0.528  1.0
  F  F12  1  0.000  0.260  0.042  1.0
  F  F13  1  0.500  0.177  0.768  1.0
[/CIF]
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The material structure described by Li3Fe3OF7 crystallizes in the monoclinic Pm 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), and one F(6) atom to form distorted LiO2F2 trigonal pyramids that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with three equivalent Fe(1)O2F4 octahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids,  an edgeedge with one Fe(1)O2F4 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 13-71°. In the second Li site, Li(2) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with four equivalent Fe(3)OF5 octahedra,  a cornercorner with one Li(1)O2F2 trigonal pyramid, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one F(2), one F(4), and two equivalent F(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(3), one F(6), and two equivalent F(7) atoms to form FeO2F4 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with three equivalent Li(1)O2F2 trigonal pyramids, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(3)OF5 octahedra, and  an edgeedge with one Li(1)O2F2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-50°. In the second Fe site, Fe(2) is bonded to one F(2), one F(7), two equivalent F(3), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)O2F4 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Fe site, Fe(3) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(6) atoms to form FeOF5 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with two equivalent Li(1)O2F2 trigonal pyramids, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(3)OF5 octahedra, and edges with two equivalent Li(1)O2F2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-53°. O(1) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form edge-sharing OLi2Fe3 square pyramids. There are seven 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 Fe(3) atoms. In the second F site, F(2) is bonded to one Li(3), two equivalent Li(2), and one Fe(2) atom to form distorted FLi3Fe tetrahedra that share corners with two equivalent F(5)Li3Fe2 square pyramids, corners with two equivalent F(2)Li3Fe tetrahedra, and edges with two equivalent F(5)Li3Fe2 square pyramids. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Li(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded to one Li(2), two equivalent Li(3), and two equivalent Fe(2) atoms to form FLi3Fe2 square pyramids that share corners with two equivalent F(2)Li3Fe tetrahedra, edges with two equivalent F(5)Li3Fe2 square pyramids, and edges with two equivalent F(2)Li3Fe tetrahedra. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Fe(3) atoms. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li3Fe3OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.119
_cell_length_b   5.189
_cell_length_c   10.260
_cell_angle_alpha   89.771
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.025
_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  0.000  0.612  0.043  1.0
  Li  Li1  1  0.000  0.525  0.357  1.0
  Li  Li2  1  0.500  0.054  0.447  1.0
  Fe  Fe3  1  0.000  0.977  0.872  1.0
  Fe  Fe4  1  0.500  0.479  0.635  1.0
  Fe  Fe5  1  0.500  0.034  0.136  1.0
  O  O6  1  0.500  0.818  0.976  1.0
  F  F7  1  0.000  0.789  0.219  1.0
  F  F8  1  0.500  0.696  0.463  1.0
  F  F9  1  0.000  0.679  0.717  1.0
  F  F10  1  0.500  0.269  0.295  1.0
  F  F11  1  0.000  0.257  0.528  1.0
  F  F12  1  0.000  0.260  0.042  1.0
  F  F13  1  0.500  0.177  0.768  1.0
[/CIF]
.