The structure described by Li3Fe2OF5 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Li(4)F6 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form LiO2F4 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with three equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third Li site, Li(3) is bonded to one F(2), one F(6), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Fe(2)F6 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with four equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(1)O2F4 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Fe(2)F6 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to one F(2), one F(6), two equivalent F(4), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with three equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(2)Li3Fe3 octahedra, corners with four equivalent F(4)Li3Fe2 square pyramids, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent F(5)Li3Fe2 square pyramids, edges with four equivalent F(1)Li3Fe2 square pyramids, and edges with four equivalent F(3)Li3Fe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(1)Li3Fe3 octahedra, corners with four equivalent F(5)Li3Fe2 square pyramids, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent F(4)Li3Fe2 square pyramids, edges with four equivalent F(1)Li3Fe2 square pyramids, and edges with four equivalent F(3)Li3Fe2 square pyramids. The corner-sharing octahedra are not tilted. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(4), one Fe(1), and one Fe(3) atom to form FLi3Fe2 square pyramids that share  a cornercorner with one F(4)Li3Fe2 square pyramid,  a cornercorner with one F(5)Li3Fe2 square pyramid, corners with two equivalent F(1)Li3Fe2 square pyramids, corners with three equivalent F(3)Li3Fe2 square pyramids, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra,  an edgeedge with one F(4)Li3Fe2 square pyramid,  an edgeedge with one F(5)Li3Fe2 square pyramid, and edges with two equivalent F(3)Li3Fe2 square pyramids. In the second F site, F(2) is bonded in a square co-planar geometry to one Li(3), two equivalent Li(4), and one Fe(2) atom. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(4), one Fe(1), and one Fe(3) atom to form FLi3Fe2 square pyramids that share  a cornercorner with one F(4)Li3Fe2 square pyramid,  a cornercorner with one F(5)Li3Fe2 square pyramid, corners with two equivalent F(3)Li3Fe2 square pyramids, corners with three equivalent F(1)Li3Fe2 square pyramids, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra,  an edgeedge with one F(4)Li3Fe2 square pyramid,  an edgeedge with one F(5)Li3Fe2 square pyramid, and edges with two equivalent F(1)Li3Fe2 square pyramids. In the fourth F site, F(4) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form FLi3Fe2 square pyramids that share corners with two equivalent O(1)Li3Fe3 octahedra,  a cornercorner with one F(1)Li3Fe2 square pyramid,  a cornercorner with one F(3)Li3Fe2 square pyramid,  a cornercorner with one F(5)Li3Fe2 square pyramid, corners with two equivalent F(4)Li3Fe2 square pyramids,  an edgeedge with one O(2)Li3Fe3 octahedra,  an edgeedge with one F(1)Li3Fe2 square pyramid,  an edgeedge with one F(3)Li3Fe2 square pyramid, and edges with three equivalent F(5)Li3Fe2 square pyramids. The corner-sharing octahedral tilt angles range from 6-8°. In the fifth F site, F(5) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form FLi3Fe2 square pyramids that share corners with two equivalent O(2)Li3Fe3 octahedra,  a cornercorner with one F(1)Li3Fe2 square pyramid,  a cornercorner with one F(3)Li3Fe2 square pyramid,  a cornercorner with one F(4)Li3Fe2 square pyramid, corners with two equivalent F(5)Li3Fe2 square pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one F(1)Li3Fe2 square pyramid,  an edgeedge with one F(3)Li3Fe2 square pyramid, and edges with three equivalent F(4)Li3Fe2 square pyramids. The corner-sharing octahedral tilt angles range from 5-9°. In the sixth F site, F(6) is bonded in a square co-planar geometry to one Li(3), two equivalent Li(4), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Li3Fe2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.258
_cell_length_b   5.258
_cell_length_c   9.444
_cell_angle_alpha   79.536
_cell_angle_beta   79.536
_cell_angle_gamma   109.154
_symmetry_Int_Tables_number   1
_cell_volume   234.177
_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  0.459  0.541  0.000  1.0
  Li  Li1  1  0.878  0.465  0.156  1.0
  Li  Li2  1  0.206  0.794  0.500  1.0
  Li  Li3  1  0.783  0.873  0.352  1.0
  Li  Li4  1  0.127  0.217  0.648  1.0
  Li  Li5  1  0.535  0.122  0.844  1.0
  Fe  Fe6  1  0.953  0.047  0.000  1.0
  Fe  Fe7  1  0.704  0.296  0.500  1.0
  Fe  Fe8  1  0.377  0.970  0.153  1.0
  Fe  Fe9  1  0.030  0.623  0.847  1.0
  O  O10  1  0.705  0.295  0.000  1.0
  O  O11  1  0.206  0.794  0.000  1.0
  F  F12  1  0.112  0.212  0.167  1.0
  F  F13  1  0.470  0.530  0.500  1.0
  F  F14  1  0.642  0.723  0.163  1.0
  F  F15  1  0.029  0.661  0.337  1.0
  F  F16  1  0.339  0.971  0.663  1.0
  F  F17  1  0.548  0.096  0.336  1.0
  F  F18  1  0.939  0.061  0.500  1.0
  F  F19  1  0.788  0.888  0.833  1.0
  F  F20  1  0.904  0.452  0.664  1.0
  F  F21  1  0.277  0.358  0.837  1.0
[/CIF]
.
The structure described by Li3Fe2OF5 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with four equivalent Li(4)F6 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form LiO2F4 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Fe(2)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with three equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third Li site, Li(3) is bonded to one F(2), one F(6), two equivalent F(4), and two equivalent F(5) atoms to form LiF6 octahedra that share corners with two equivalent Fe(2)F6 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Fe(2)F6 octahedra, edges with two equivalent Fe(3)O2F4 octahedra, and edges with four equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth Li site, Li(4) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with two equivalent Li(1)O2F4 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Fe(2)F6 octahedra, and edges with two equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(3)O2F4 octahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to one F(2), one F(6), two equivalent F(4), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Fe(3)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form FeO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Fe(2)F6 octahedra, corners with two equivalent Fe(3)O2F4 octahedra,  an edgeedge with one Li(3)F6 octahedra, edges with two equivalent Li(4)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with three equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(2)Li3Fe3 octahedra, corners with four equivalent F(4)Li3Fe2 square pyramids, edges with two equivalent O(2)Li3Fe3 octahedra, edges with two equivalent F(5)Li3Fe2 square pyramids, edges with four equivalent F(1)Li3Fe2 square pyramids, and edges with four equivalent F(3)Li3Fe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with two equivalent O(1)Li3Fe3 octahedra, corners with four equivalent F(5)Li3Fe2 square pyramids, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent F(4)Li3Fe2 square pyramids, edges with four equivalent F(1)Li3Fe2 square pyramids, and edges with four equivalent F(3)Li3Fe2 square pyramids. The corner-sharing octahedra are not tilted. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(4), one Fe(1), and one Fe(3) atom to form FLi3Fe2 square pyramids that share  a cornercorner with one F(4)Li3Fe2 square pyramid,  a cornercorner with one F(5)Li3Fe2 square pyramid, corners with two equivalent F(1)Li3Fe2 square pyramids, corners with three equivalent F(3)Li3Fe2 square pyramids, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra,  an edgeedge with one F(4)Li3Fe2 square pyramid,  an edgeedge with one F(5)Li3Fe2 square pyramid, and edges with two equivalent F(3)Li3Fe2 square pyramids. In the second F site, F(2) is bonded in a square co-planar geometry to one Li(3), two equivalent Li(4), and one Fe(2) atom. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(4), one Fe(1), and one Fe(3) atom to form FLi3Fe2 square pyramids that share  a cornercorner with one F(4)Li3Fe2 square pyramid,  a cornercorner with one F(5)Li3Fe2 square pyramid, corners with two equivalent F(3)Li3Fe2 square pyramids, corners with three equivalent F(1)Li3Fe2 square pyramids, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li3Fe3 octahedra,  an edgeedge with one F(4)Li3Fe2 square pyramid,  an edgeedge with one F(5)Li3Fe2 square pyramid, and edges with two equivalent F(1)Li3Fe2 square pyramids. In the fourth F site, F(4) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form FLi3Fe2 square pyramids that share corners with two equivalent O(1)Li3Fe3 octahedra,  a cornercorner with one F(1)Li3Fe2 square pyramid,  a cornercorner with one F(3)Li3Fe2 square pyramid,  a cornercorner with one F(5)Li3Fe2 square pyramid, corners with two equivalent F(4)Li3Fe2 square pyramids,  an edgeedge with one O(2)Li3Fe3 octahedra,  an edgeedge with one F(1)Li3Fe2 square pyramid,  an edgeedge with one F(3)Li3Fe2 square pyramid, and edges with three equivalent F(5)Li3Fe2 square pyramids. The corner-sharing octahedral tilt angles range from 6-8°. In the fifth F site, F(5) is bonded to one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form FLi3Fe2 square pyramids that share corners with two equivalent O(2)Li3Fe3 octahedra,  a cornercorner with one F(1)Li3Fe2 square pyramid,  a cornercorner with one F(3)Li3Fe2 square pyramid,  a cornercorner with one F(4)Li3Fe2 square pyramid, corners with two equivalent F(5)Li3Fe2 square pyramids,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one F(1)Li3Fe2 square pyramid,  an edgeedge with one F(3)Li3Fe2 square pyramid, and edges with three equivalent F(4)Li3Fe2 square pyramids. The corner-sharing octahedral tilt angles range from 5-9°. In the sixth F site, F(6) is bonded in a square co-planar geometry to one Li(3), two equivalent Li(4), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Li3Fe2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.258
_cell_length_b   5.258
_cell_length_c   9.444
_cell_angle_alpha   79.536
_cell_angle_beta   79.536
_cell_angle_gamma   109.154
_symmetry_Int_Tables_number   1
_cell_volume   234.177
_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  0.459  0.541  0.000  1.0
  Li  Li1  1  0.878  0.465  0.156  1.0
  Li  Li2  1  0.206  0.794  0.500  1.0
  Li  Li3  1  0.783  0.873  0.352  1.0
  Li  Li4  1  0.127  0.217  0.648  1.0
  Li  Li5  1  0.535  0.122  0.844  1.0
  Fe  Fe6  1  0.953  0.047  0.000  1.0
  Fe  Fe7  1  0.704  0.296  0.500  1.0
  Fe  Fe8  1  0.377  0.970  0.153  1.0
  Fe  Fe9  1  0.030  0.623  0.847  1.0
  O  O10  1  0.705  0.295  0.000  1.0
  O  O11  1  0.206  0.794  0.000  1.0
  F  F12  1  0.112  0.212  0.167  1.0
  F  F13  1  0.470  0.530  0.500  1.0
  F  F14  1  0.642  0.723  0.163  1.0
  F  F15  1  0.029  0.661  0.337  1.0
  F  F16  1  0.339  0.971  0.663  1.0
  F  F17  1  0.548  0.096  0.336  1.0
  F  F18  1  0.939  0.061  0.500  1.0
  F  F19  1  0.788  0.888  0.833  1.0
  F  F20  1  0.904  0.452  0.664  1.0
  F  F21  1  0.277  0.358  0.837  1.0
[/CIF]
.