The material described by LiFeOF2 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and corners with two equivalent Li(3)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one F(2), one F(4), and one F(7) atom. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(3), and one F(7) atom to form LiOF3 tetrahedra that share corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  a cornercorner with one Fe(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-71°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one F(2), one F(5), one F(7), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Fe(2)O4F trigonal bipyramids,  an edgeedge with one Fe(4)O2F4 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(8) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(4)O2F4 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra,  a cornercorner with one Fe(2)O4F trigonal bipyramid, edges with two equivalent Li(4)O2F4 octahedra, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-48°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(6) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(1)O3F3 octahedra, corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra,  a cornercorner with one Li(3)OF3 tetrahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-72°. In the third Fe site, Fe(3) is bonded to one O(4), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(4)O2F4 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Fe(2)O4F trigonal bipyramids,  an edgeedge with one Li(4)O2F4 octahedra, and  an edgeedge with one Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one F(4), one F(5), one F(6), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Fe(2)O4F trigonal bipyramid,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent F(7)Li3Fe tetrahedra,  a cornercorner with one O(2)Li2Fe3 trigonal bipyramid,  an edgeedge with one F(2)Li3Fe tetrahedra, and  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Fe(1), one Fe(2), and one Fe(4) atom to form OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(1)Li2Fe2 tetrahedra,  a cornercorner with one F(2)Li3Fe tetrahedra,  an edgeedge with one O(1)Li2Fe2 tetrahedra,  an edgeedge with one F(2)Li3Fe tetrahedra,  an edgeedge with one F(7)Li3Fe tetrahedra, and  an edgeedge with one F(4)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(1) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(1) atom to form FLi3Fe tetrahedra that share corners with two equivalent F(7)Li3Fe tetrahedra,  a cornercorner with one O(2)Li2Fe3 trigonal bipyramid, corners with two equivalent F(4)Li2Fe2 trigonal pyramids,  an edgeedge with one O(1)Li2Fe2 tetrahedra, and  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(3) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Fe(3), and one Fe(4) atom to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent F(2)Li3Fe tetrahedra,  an edgeedge with one F(7)Li3Fe tetrahedra, and  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(3), one Li(4), and one Fe(3) atom to form FLi3Fe tetrahedra that share corners with two equivalent O(1)Li2Fe2 tetrahedra, corners with two equivalent F(2)Li3Fe tetrahedra,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and  an edgeedge with one F(4)Li2Fe2 trigonal pyramid. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.293
_cell_length_b   8.814
_cell_length_c   12.611
_cell_angle_alpha   49.032
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   444.202
_cell_formula_units_Z   8
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  0.070  0.828  0.003  1.0
  Li  Li1  1  0.097  0.955  0.213  1.0
  Li  Li2  1  0.903  0.955  0.713  1.0
  Li  Li3  1  0.930  0.828  0.503  1.0
  Li  Li4  1  0.575  0.636  0.006  1.0
  Li  Li5  1  0.589  0.152  0.195  1.0
  Li  Li6  1  0.411  0.152  0.695  1.0
  Li  Li7  1  0.425  0.636  0.506  1.0
  Fe  Fe8  1  0.073  0.325  0.191  1.0
  Fe  Fe9  1  0.043  0.443  0.419  1.0
  Fe  Fe10  1  0.957  0.443  0.919  1.0
  Fe  Fe11  1  0.927  0.325  0.691  1.0
  Fe  Fe12  1  0.609  0.785  0.199  1.0
  Fe  Fe13  1  0.616  0.234  0.433  1.0
  Fe  Fe14  1  0.384  0.234  0.933  1.0
  Fe  Fe15  1  0.391  0.785  0.699  1.0
  O  O16  1  0.208  0.416  0.566  1.0
  O  O17  1  0.234  0.264  0.062  1.0
  O  O18  1  0.078  0.339  0.828  1.0
  O  O19  1  0.090  0.709  0.794  1.0
  O  O20  1  0.910  0.709  0.294  1.0
  O  O21  1  0.922  0.339  0.328  1.0
  O  O22  1  0.766  0.264  0.562  1.0
  O  O23  1  0.792  0.416  0.066  1.0
  F  F24  1  0.242  0.589  0.076  1.0
  F  F25  1  0.068  0.040  0.805  1.0
  F  F26  1  0.932  0.040  0.305  1.0
  F  F27  1  0.758  0.589  0.576  1.0
  F  F28  1  0.724  0.774  0.059  1.0
  F  F29  1  0.714  0.935  0.566  1.0
  F  F30  1  0.698  0.094  0.065  1.0
  F  F31  1  0.580  0.510  0.823  1.0
  F  F32  1  0.571  0.852  0.803  1.0
  F  F33  1  0.583  0.209  0.806  1.0
  F  F34  1  0.417  0.209  0.306  1.0
  F  F35  1  0.429  0.852  0.303  1.0
  F  F36  1  0.420  0.510  0.323  1.0
  F  F37  1  0.302  0.094  0.565  1.0
  F  F38  1  0.286  0.935  0.066  1.0
  F  F39  1  0.276  0.774  0.559  1.0
[/CIF]
.
The material described by LiFeOF2 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Fe(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)OF5 octahedra, and corners with two equivalent Li(3)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one F(2), one F(4), and one F(7) atom. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(3), and one F(7) atom to form LiOF3 tetrahedra that share corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent Fe(1)O3F3 octahedra, corners with two equivalent Fe(3)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  a cornercorner with one Fe(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 52-71°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one F(2), one F(5), one F(7), and one F(8) atom to form LiO2F4 octahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Fe(2)O4F trigonal bipyramids,  an edgeedge with one Fe(4)O2F4 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and edges with two equivalent Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(8) atom to form FeO3F3 octahedra that share corners with three equivalent Fe(4)O2F4 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra,  a cornercorner with one Fe(2)O4F trigonal bipyramid, edges with two equivalent Li(4)O2F4 octahedra, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-48°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(6) atom to form distorted FeO4F trigonal bipyramids that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(1)O3F3 octahedra, corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent Fe(3)OF5 octahedra,  a cornercorner with one Li(3)OF3 tetrahedra,  an edgeedge with one Fe(4)O2F4 octahedra, and  an edgeedge with one Fe(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-72°. In the third Fe site, Fe(3) is bonded to one O(4), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form FeOF5 octahedra that share  a cornercorner with one Fe(4)O2F4 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Fe(2)O4F trigonal bipyramids,  an edgeedge with one Li(4)O2F4 octahedra, and  an edgeedge with one Fe(4)O2F4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one F(4), one F(5), one F(6), and one F(8) atom to form FeO2F4 octahedra that share  a cornercorner with one Li(4)O2F4 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with three equivalent Fe(1)O3F3 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Fe(2)O4F trigonal bipyramid,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent F(7)Li3Fe tetrahedra,  a cornercorner with one O(2)Li2Fe3 trigonal bipyramid,  an edgeedge with one F(2)Li3Fe tetrahedra, and  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Fe(1), one Fe(2), and one Fe(4) atom to form OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(1)Li2Fe2 tetrahedra,  a cornercorner with one F(2)Li3Fe tetrahedra,  an edgeedge with one O(1)Li2Fe2 tetrahedra,  an edgeedge with one F(2)Li3Fe tetrahedra,  an edgeedge with one F(7)Li3Fe tetrahedra, and  an edgeedge with one F(4)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(1) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), and one Fe(1) atom to form FLi3Fe tetrahedra that share corners with two equivalent F(7)Li3Fe tetrahedra,  a cornercorner with one O(2)Li2Fe3 trigonal bipyramid, corners with two equivalent F(4)Li2Fe2 trigonal pyramids,  an edgeedge with one O(1)Li2Fe2 tetrahedra, and  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(3) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Fe(3), and one Fe(4) atom to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent F(2)Li3Fe tetrahedra,  an edgeedge with one F(7)Li3Fe tetrahedra, and  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(3), one Li(4), and one Fe(3) atom to form FLi3Fe tetrahedra that share corners with two equivalent O(1)Li2Fe2 tetrahedra, corners with two equivalent F(2)Li3Fe tetrahedra,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and  an edgeedge with one F(4)Li2Fe2 trigonal pyramid. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.293
_cell_length_b   8.814
_cell_length_c   12.611
_cell_angle_alpha   49.032
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   444.202
_cell_formula_units_Z   8
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  0.070  0.828  0.003  1.0
  Li  Li1  1  0.097  0.955  0.213  1.0
  Li  Li2  1  0.903  0.955  0.713  1.0
  Li  Li3  1  0.930  0.828  0.503  1.0
  Li  Li4  1  0.575  0.636  0.006  1.0
  Li  Li5  1  0.589  0.152  0.195  1.0
  Li  Li6  1  0.411  0.152  0.695  1.0
  Li  Li7  1  0.425  0.636  0.506  1.0
  Fe  Fe8  1  0.073  0.325  0.191  1.0
  Fe  Fe9  1  0.043  0.443  0.419  1.0
  Fe  Fe10  1  0.957  0.443  0.919  1.0
  Fe  Fe11  1  0.927  0.325  0.691  1.0
  Fe  Fe12  1  0.609  0.785  0.199  1.0
  Fe  Fe13  1  0.616  0.234  0.433  1.0
  Fe  Fe14  1  0.384  0.234  0.933  1.0
  Fe  Fe15  1  0.391  0.785  0.699  1.0
  O  O16  1  0.208  0.416  0.566  1.0
  O  O17  1  0.234  0.264  0.062  1.0
  O  O18  1  0.078  0.339  0.828  1.0
  O  O19  1  0.090  0.709  0.794  1.0
  O  O20  1  0.910  0.709  0.294  1.0
  O  O21  1  0.922  0.339  0.328  1.0
  O  O22  1  0.766  0.264  0.562  1.0
  O  O23  1  0.792  0.416  0.066  1.0
  F  F24  1  0.242  0.589  0.076  1.0
  F  F25  1  0.068  0.040  0.805  1.0
  F  F26  1  0.932  0.040  0.305  1.0
  F  F27  1  0.758  0.589  0.576  1.0
  F  F28  1  0.724  0.774  0.059  1.0
  F  F29  1  0.714  0.935  0.566  1.0
  F  F30  1  0.698  0.094  0.065  1.0
  F  F31  1  0.580  0.510  0.823  1.0
  F  F32  1  0.571  0.852  0.803  1.0
  F  F33  1  0.583  0.209  0.806  1.0
  F  F34  1  0.417  0.209  0.306  1.0
  F  F35  1  0.429  0.852  0.303  1.0
  F  F36  1  0.420  0.510  0.323  1.0
  F  F37  1  0.302  0.094  0.565  1.0
  F  F38  1  0.286  0.935  0.066  1.0
  F  F39  1  0.276  0.774  0.559  1.0
[/CIF]
.