The material described by LiFe3OF5 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(2), and one F(6) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(3)F6 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 19-62°. In the second Fe site, Fe(2) is bonded to one O(1), one F(5), two equivalent F(4), and two equivalent F(6) atoms to form FeOF5 octahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(5)O2F4 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-65°. In the third Fe site, Fe(3) is bonded to one F(2), one F(3), one F(5), one F(7), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fourth Fe site, Fe(4) is bonded to one F(2), one F(7), two equivalent F(1), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(3), one F(7), and two equivalent F(6) atoms to form distorted FeO2F4 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(4)F6 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-65°. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(5), and two equivalent F(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OLi2Fe3 square pyramids that share corners with two equivalent O(2)Li2Fe3 trigonal bipyramids, corners with two equivalent F(6)LiFe3 trigonal pyramids,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, edges with two equivalent F(1)LiFe3 trigonal pyramids, and edges with two equivalent F(6)LiFe3 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), one Fe(5), and one Fe(6) atom to form OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(1)Li2Fe3 square pyramids, corners with two equivalent F(1)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 square pyramid, edges with two equivalent F(1)LiFe3 trigonal pyramids, and edges with two equivalent F(6)LiFe3 trigonal pyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(2)Li2Fe3 trigonal bipyramid,  a cornercorner with one F(1)LiFe3 trigonal pyramid, corners with three equivalent F(6)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and  an edgeedge with one F(1)LiFe3 trigonal pyramid. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the sixth F site, F(6) is bonded to one Li(1), one Fe(2), one Fe(4), and one Fe(5) atom to form FLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe3 square pyramid,  a cornercorner with one F(6)LiFe3 trigonal pyramid, corners with three equivalent F(1)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and  an edgeedge with one F(6)LiFe3 trigonal pyramid. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the CIF file [CIF]
data_LiFe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.942
_cell_length_c   7.604
_cell_angle_alpha   71.780
_cell_angle_beta   71.780
_cell_angle_gamma   72.924
_symmetry_Int_Tables_number   1
_cell_volume   236.463
_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  0.116  0.636  0.877  1.0
  Li  Li1  1  0.636  0.116  0.877  1.0
  Fe  Fe2  1  0.326  0.326  0.177  1.0
  Fe  Fe3  1  0.001  0.001  0.513  1.0
  Fe  Fe4  1  0.663  0.663  0.336  1.0
  Fe  Fe5  1  0.648  0.648  0.827  1.0
  Fe  Fe6  1  0.288  0.288  0.662  1.0
  Fe  Fe7  1  0.043  0.043  0.013  1.0
  O  O8  1  0.065  0.065  0.732  1.0
  O  O9  1  0.269  0.269  0.954  1.0
  F  F10  1  0.705  0.300  0.011  1.0
  F  F11  1  0.300  0.705  0.011  1.0
  F  F12  1  0.762  0.762  0.021  1.0
  F  F13  1  0.428  0.428  0.368  1.0
  F  F14  1  0.377  0.953  0.337  1.0
  F  F15  1  0.953  0.377  0.337  1.0
  F  F16  1  0.903  0.903  0.308  1.0
  F  F17  1  0.013  0.622  0.671  1.0
  F  F18  1  0.622  0.013  0.671  1.0
  F  F19  1  0.549  0.549  0.638  1.0
[/CIF]
.
The material described by LiFe3OF5 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(2), and one F(6) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form FeOF5 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with three equivalent Fe(3)F6 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 19-62°. In the second Fe site, Fe(2) is bonded to one O(1), one F(5), two equivalent F(4), and two equivalent F(6) atoms to form FeOF5 octahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(5)O2F4 octahedra,  an edgeedge with one Fe(4)F6 octahedra, and  an edgeedge with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-65°. In the third Fe site, Fe(3) is bonded to one F(2), one F(3), one F(5), one F(7), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(4)F6 octahedra, corners with three equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and  an edgeedge with one Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fourth Fe site, Fe(4) is bonded to one F(2), one F(7), two equivalent F(1), and two equivalent F(6) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(5)O2F4 octahedra,  an edgeedge with one Fe(1)OF5 octahedra, and  an edgeedge with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(3), one F(7), and two equivalent F(6) atoms to form distorted FeO2F4 octahedra that share corners with two equivalent Fe(1)OF5 octahedra, corners with three equivalent Fe(4)F6 octahedra, corners with three equivalent Fe(2)OF5 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-65°. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(5), and two equivalent F(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OLi2Fe3 square pyramids that share corners with two equivalent O(2)Li2Fe3 trigonal bipyramids, corners with two equivalent F(6)LiFe3 trigonal pyramids,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, edges with two equivalent F(1)LiFe3 trigonal pyramids, and edges with two equivalent F(6)LiFe3 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), one Fe(5), and one Fe(6) atom to form OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(1)Li2Fe3 square pyramids, corners with two equivalent F(1)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 square pyramid, edges with two equivalent F(1)LiFe3 trigonal pyramids, and edges with two equivalent F(6)LiFe3 trigonal pyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(1), one Fe(4), and one Fe(6) atom to form distorted FLiFe3 trigonal pyramids that share  a cornercorner with one O(2)Li2Fe3 trigonal bipyramid,  a cornercorner with one F(1)LiFe3 trigonal pyramid, corners with three equivalent F(6)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and  an edgeedge with one F(1)LiFe3 trigonal pyramid. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(6) atom. In the sixth F site, F(6) is bonded to one Li(1), one Fe(2), one Fe(4), and one Fe(5) atom to form FLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe3 square pyramid,  a cornercorner with one F(6)LiFe3 trigonal pyramid, corners with three equivalent F(1)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and  an edgeedge with one F(6)LiFe3 trigonal pyramid. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the CIF file [CIF]
data_LiFe3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.942
_cell_length_c   7.604
_cell_angle_alpha   71.780
_cell_angle_beta   71.780
_cell_angle_gamma   72.924
_symmetry_Int_Tables_number   1
_cell_volume   236.463
_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  0.116  0.636  0.877  1.0
  Li  Li1  1  0.636  0.116  0.877  1.0
  Fe  Fe2  1  0.326  0.326  0.177  1.0
  Fe  Fe3  1  0.001  0.001  0.513  1.0
  Fe  Fe4  1  0.663  0.663  0.336  1.0
  Fe  Fe5  1  0.648  0.648  0.827  1.0
  Fe  Fe6  1  0.288  0.288  0.662  1.0
  Fe  Fe7  1  0.043  0.043  0.013  1.0
  O  O8  1  0.065  0.065  0.732  1.0
  O  O9  1  0.269  0.269  0.954  1.0
  F  F10  1  0.705  0.300  0.011  1.0
  F  F11  1  0.300  0.705  0.011  1.0
  F  F12  1  0.762  0.762  0.021  1.0
  F  F13  1  0.428  0.428  0.368  1.0
  F  F14  1  0.377  0.953  0.337  1.0
  F  F15  1  0.953  0.377  0.337  1.0
  F  F16  1  0.903  0.903  0.308  1.0
  F  F17  1  0.013  0.622  0.671  1.0
  F  F18  1  0.622  0.013  0.671  1.0
  F  F19  1  0.549  0.549  0.638  1.0
[/CIF]
.