The material described by LiFeOF2 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(7), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, and corners with two equivalent Li(3)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 54-70°. In the second Li site, Li(2) is bonded to one O(1), one O(5), one F(3), and one F(5) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and corners with two equivalent Li(4)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-70°. In the third Li site, Li(3) is bonded to one O(4), one O(6), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, and corners with two equivalent Li(1)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 53-68°. In the fourth Li site, Li(4) is bonded to one O(2), one F(3), one F(4), and one F(5) atom to form LiOF3 tetrahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and corners with two equivalent Li(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 55-70°. In the fifth Li site, Li(5) is bonded to one F(15), one F(6), one F(8), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and corners with two equivalent Li(7)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the sixth Li site, Li(6) is bonded to one O(8), one F(11), one F(13), and one F(16) atom to form LiOF3 tetrahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, and corners with two equivalent Li(8)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the seventh Li site, Li(7) is bonded to one F(10), one F(12), one F(6), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and corners with two equivalent Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the eighth Li site, Li(8) is bonded to one F(13), one F(14), one F(16), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, and corners with two equivalent Li(6)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-62°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one F(12), one F(14), one F(16), and one F(2) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra, corners with two equivalent Li(8)F4 tetrahedra, corners with two equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(11), one F(12), and one F(15) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(4), one F(12), one F(14), and one F(15) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  an edgeedge with one Fe(4)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one F(1), one F(11), one F(13), and one F(15) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(6)OF3 tetrahedra,  an edgeedge with one Fe(3)O3F3 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(6), one F(10), one F(4), one F(5), one F(7), and one F(9) atom to form FeOF5 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(7)F4 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(5), one O(6), one O(7), one O(8), one F(7), and one F(8) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra,  an edgeedge with one Fe(5)OF5 octahedra, edges with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(8)O3F3 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(6), one O(7), one O(8), one F(10), one F(4), and one F(7) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra,  an edgeedge with one Fe(8)O3F3 octahedra, edges with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(5)OF5 octahedra. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(7), one O(8), one F(3), one F(6), and one F(8) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra,  an edgeedge with one Fe(7)O3F3 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom to form corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded to one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form corner-sharing OLiFe3 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(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(3), one Fe(1), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(6), and one Fe(8) atom. In the sixth O site, O(6) is bonded to one Li(3), one Fe(5), one Fe(6), and one Fe(7) atom to form corner-sharing OLiFe3 tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom to form corner-sharing OLiFe3 tetrahedra. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(6), one Fe(6), one Fe(7), and one Fe(8) atom. There are sixteen 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(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one Fe(8) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(4), one Fe(5), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(5), one Li(7), and one Fe(8) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(8), one Fe(5), one Fe(6), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(6), and one Fe(8) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(5), one Li(7), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(7), one Fe(5), and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(2), and one Fe(4) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(7), one Fe(1), one Fe(2), and one Fe(3) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(6), one Li(8), and one Fe(4) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(8), one Fe(1), and one Fe(3) atom. In the fifteenth F site, F(15) is bonded in a rectangular see-saw-like geometry to one Li(5), one Fe(2), one Fe(3), and one Fe(4) atom. In the sixteenth F site, F(16) is bonded in a trigonal planar geometry to one Li(6), one Li(8), and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   8.955
_cell_length_c   9.865
_cell_angle_alpha   89.720
_cell_angle_beta   81.493
_cell_angle_gamma   89.898
_symmetry_Int_Tables_number   1
_cell_volume   462.818
_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  0.803  0.598  0.803  1.0
  Li  Li1  1  0.191  0.900  0.694  1.0
  Li  Li2  1  0.299  0.409  0.805  1.0
  Li  Li3  1  0.691  0.084  0.697  1.0
  Li  Li4  1  0.318  0.909  0.318  1.0
  Li  Li5  1  0.676  0.594  0.190  1.0
  Li  Li6  1  0.825  0.086  0.317  1.0
  Li  Li7  1  0.178  0.411  0.178  1.0
  Fe  Fe8  1  0.762  0.270  0.984  1.0
  Fe  Fe9  1  0.758  0.907  0.983  1.0
  Fe  Fe10  1  0.259  0.094  0.981  1.0
  Fe  Fe11  1  0.260  0.734  0.986  1.0
  Fe  Fe12  1  0.259  0.234  0.508  1.0
  Fe  Fe13  1  0.260  0.598  0.512  1.0
  Fe  Fe14  1  0.736  0.429  0.503  1.0
  Fe  Fe15  1  0.734  0.759  0.509  1.0
  O  O16  1  0.120  0.914  0.900  1.0
  O  O17  1  0.622  0.090  0.903  1.0
  O  O18  1  0.600  0.754  0.899  1.0
  O  O19  1  0.098  0.247  0.899  1.0
  O  O20  1  0.400  0.746  0.610  1.0
  O  O21  1  0.380  0.406  0.600  1.0
  O  O22  1  0.894  0.584  0.599  1.0
  O  O23  1  0.610  0.585  0.392  1.0
  F  F24  1  0.123  0.584  0.876  1.0
  F  F25  1  0.629  0.414  0.865  1.0
  F  F26  1  0.870  0.913  0.625  1.0
  F  F27  1  0.896  0.250  0.600  1.0
  F  F28  1  0.364  0.087  0.630  1.0
  F  F29  1  0.644  0.913  0.378  1.0
  F  F30  1  0.109  0.403  0.384  1.0
  F  F31  1  0.104  0.749  0.389  1.0
  F  F32  1  0.152  0.093  0.378  1.0
  F  F33  1  0.610  0.249  0.393  1.0
  F  F34  1  0.898  0.757  0.111  1.0
  F  F35  1  0.896  0.081  0.119  1.0
  F  F36  1  0.343  0.594  0.128  1.0
  F  F37  1  0.397  0.247  0.109  1.0
  F  F38  1  0.392  0.918  0.118  1.0
  F  F39  1  0.842  0.409  0.127  1.0
[/CIF]
.
The material described by LiFeOF2 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(7), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, and corners with two equivalent Li(3)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 54-70°. In the second Li site, Li(2) is bonded to one O(1), one O(5), one F(3), and one F(5) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and corners with two equivalent Li(4)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-70°. In the third Li site, Li(3) is bonded to one O(4), one O(6), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, and corners with two equivalent Li(1)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 53-68°. In the fourth Li site, Li(4) is bonded to one O(2), one F(3), one F(4), and one F(5) atom to form LiOF3 tetrahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and corners with two equivalent Li(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 55-70°. In the fifth Li site, Li(5) is bonded to one F(15), one F(6), one F(8), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and corners with two equivalent Li(7)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the sixth Li site, Li(6) is bonded to one O(8), one F(11), one F(13), and one F(16) atom to form LiOF3 tetrahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra, corners with two equivalent Fe(4)O2F4 octahedra, and corners with two equivalent Li(8)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the seventh Li site, Li(7) is bonded to one F(10), one F(12), one F(6), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O3F3 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(8)O3F3 octahedra, corners with two equivalent Fe(5)OF5 octahedra, and corners with two equivalent Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the eighth Li site, Li(8) is bonded to one F(13), one F(14), one F(16), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(4)O2F4 octahedra,  a cornercorner with one Fe(3)O3F3 octahedra,  a cornercorner with one Fe(7)O3F3 octahedra,  a cornercorner with one Fe(6)O4F2 octahedra,  a cornercorner with one Fe(5)OF5 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, and corners with two equivalent Li(6)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-62°. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), one F(12), one F(14), one F(16), and one F(2) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra, corners with two equivalent Li(8)F4 tetrahedra, corners with two equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Fe(2)O3F3 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one F(11), one F(12), and one F(15) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra,  an edgeedge with one Fe(1)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(4), one F(12), one F(14), and one F(15) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  an edgeedge with one Fe(4)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(3), one F(1), one F(11), one F(13), and one F(15) atom to form distorted FeO2F4 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with two equivalent Li(6)OF3 tetrahedra,  an edgeedge with one Fe(3)O3F3 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(6), one F(10), one F(4), one F(5), one F(7), and one F(9) atom to form FeOF5 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra, corners with two equivalent Li(7)F4 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Fe(6)O4F2 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(5), one O(6), one O(7), one O(8), one F(7), and one F(8) atom to form distorted FeO4F2 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(2)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra,  an edgeedge with one Fe(5)OF5 octahedra, edges with two equivalent Fe(7)O3F3 octahedra, and edges with two equivalent Fe(8)O3F3 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(6), one O(7), one O(8), one F(10), one F(4), and one F(7) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(8)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(3)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra,  an edgeedge with one Fe(8)O3F3 octahedra, edges with two equivalent Fe(6)O4F2 octahedra, and edges with two equivalent Fe(5)OF5 octahedra. In the eighth Fe site, Fe(8) is bonded to one O(5), one O(7), one O(8), one F(3), one F(6), and one F(8) atom to form FeO3F3 octahedra that share  a cornercorner with one Li(7)F4 tetrahedra,  a cornercorner with one Li(1)O2F2 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra,  an edgeedge with one Fe(7)O3F3 octahedra, and edges with two equivalent Fe(6)O4F2 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom to form corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded to one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom to form corner-sharing OLiFe3 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(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(3), one Fe(1), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(6), and one Fe(8) atom. In the sixth O site, O(6) is bonded to one Li(3), one Fe(5), one Fe(6), and one Fe(7) atom to form corner-sharing OLiFe3 tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom to form corner-sharing OLiFe3 tetrahedra. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(6), one Fe(6), one Fe(7), and one Fe(8) atom. There are sixteen 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(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one Fe(8) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(4), one Fe(5), and one Fe(7) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(5), one Li(7), and one Fe(8) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(8), one Fe(5), one Fe(6), and one Fe(7) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(6), and one Fe(8) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(5), one Li(7), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(7), one Fe(5), and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(2), and one Fe(4) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(7), one Fe(1), one Fe(2), and one Fe(3) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(6), one Li(8), and one Fe(4) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(8), one Fe(1), and one Fe(3) atom. In the fifteenth F site, F(15) is bonded in a rectangular see-saw-like geometry to one Li(5), one Fe(2), one Fe(3), and one Fe(4) atom. In the sixteenth F site, F(16) is bonded in a trigonal planar geometry to one Li(6), one Li(8), and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   8.955
_cell_length_c   9.865
_cell_angle_alpha   89.720
_cell_angle_beta   81.493
_cell_angle_gamma   89.898
_symmetry_Int_Tables_number   1
_cell_volume   462.818
_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  0.803  0.598  0.803  1.0
  Li  Li1  1  0.191  0.900  0.694  1.0
  Li  Li2  1  0.299  0.409  0.805  1.0
  Li  Li3  1  0.691  0.084  0.697  1.0
  Li  Li4  1  0.318  0.909  0.318  1.0
  Li  Li5  1  0.676  0.594  0.190  1.0
  Li  Li6  1  0.825  0.086  0.317  1.0
  Li  Li7  1  0.178  0.411  0.178  1.0
  Fe  Fe8  1  0.762  0.270  0.984  1.0
  Fe  Fe9  1  0.758  0.907  0.983  1.0
  Fe  Fe10  1  0.259  0.094  0.981  1.0
  Fe  Fe11  1  0.260  0.734  0.986  1.0
  Fe  Fe12  1  0.259  0.234  0.508  1.0
  Fe  Fe13  1  0.260  0.598  0.512  1.0
  Fe  Fe14  1  0.736  0.429  0.503  1.0
  Fe  Fe15  1  0.734  0.759  0.509  1.0
  O  O16  1  0.120  0.914  0.900  1.0
  O  O17  1  0.622  0.090  0.903  1.0
  O  O18  1  0.600  0.754  0.899  1.0
  O  O19  1  0.098  0.247  0.899  1.0
  O  O20  1  0.400  0.746  0.610  1.0
  O  O21  1  0.380  0.406  0.600  1.0
  O  O22  1  0.894  0.584  0.599  1.0
  O  O23  1  0.610  0.585  0.392  1.0
  F  F24  1  0.123  0.584  0.876  1.0
  F  F25  1  0.629  0.414  0.865  1.0
  F  F26  1  0.870  0.913  0.625  1.0
  F  F27  1  0.896  0.250  0.600  1.0
  F  F28  1  0.364  0.087  0.630  1.0
  F  F29  1  0.644  0.913  0.378  1.0
  F  F30  1  0.109  0.403  0.384  1.0
  F  F31  1  0.104  0.749  0.389  1.0
  F  F32  1  0.152  0.093  0.378  1.0
  F  F33  1  0.610  0.249  0.393  1.0
  F  F34  1  0.898  0.757  0.111  1.0
  F  F35  1  0.896  0.081  0.119  1.0
  F  F36  1  0.343  0.594  0.128  1.0
  F  F37  1  0.397  0.247  0.109  1.0
  F  F38  1  0.392  0.918  0.118  1.0
  F  F39  1  0.842  0.409  0.127  1.0
[/CIF]
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