The crystal structure described by Li5FeO3F2 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), two equivalent O(1), and one F(2) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form LiO2F3 square pyramids that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Li(2)O2F3 square pyramids,  a cornercorner with one Li(4)O2F3 trigonal bipyramid, edges with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Li(4)O2F3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(3), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one F(1), and two equivalent F(2) atoms to form distorted LiO2F3 trigonal bipyramids that share  a cornercorner with one Li(2)O2F3 square pyramid, corners with two equivalent Li(4)O2F3 trigonal bipyramids, edges with three equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Li(2)O2F3 square pyramids. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one F(1), and one F(2) atom. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Li(2)O2F3 square pyramids, edges with two equivalent Li(2)O2F3 square pyramids, and edges with three equivalent Li(4)O2F3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Li(5), two equivalent Li(1), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, and edges with three equivalent O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-23°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(5), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(3)Li5Fe octahedra, corners with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, and edges with three equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-26°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), one Li(4), one Li(5), two equivalent Li(2), and one Fe(1) atom to form distorted FLi5Fe octahedra that share corners with two equivalent O(3)Li5Fe octahedra, corners with two equivalent F(1)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent O(3)Li5Fe octahedra, and edges with three equivalent F(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(5), two equivalent Li(4), and one Fe(1) atom to form distorted FLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent O(3)Li5Fe octahedra, and edges with three equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-25°. is represented by the CIF file [CIF]
data_Li5FeO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.341
_cell_length_b   5.341
_cell_length_c   6.049
_cell_angle_alpha   70.651
_cell_angle_beta   70.651
_cell_angle_gamma   42.618
_symmetry_Int_Tables_number   1
_cell_volume   109.205
_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  0.316  0.316  0.864  1.0
  Li  Li1  1  0.316  0.316  0.349  1.0
  Li  Li2  1  0.711  0.711  0.689  1.0
  Li  Li3  1  0.685  0.685  0.132  1.0
  Li  Li4  1  0.020  0.020  0.528  1.0
  Fe  Fe5  1  0.004  0.004  0.977  1.0
  O  O6  1  0.858  0.858  0.834  1.0
  O  O7  1  0.506  0.506  0.057  1.0
  O  O8  1  0.167  0.167  0.685  1.0
  F  F9  1  0.837  0.837  0.346  1.0
  F  F10  1  0.163  0.163  0.206  1.0
[/CIF]
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The crystal structure described by Li5FeO3F2 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), two equivalent O(1), and one F(2) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form LiO2F3 square pyramids that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Li(2)O2F3 square pyramids,  a cornercorner with one Li(4)O2F3 trigonal bipyramid, edges with two equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Li(4)O2F3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(3), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one F(1), and two equivalent F(2) atoms to form distorted LiO2F3 trigonal bipyramids that share  a cornercorner with one Li(2)O2F3 square pyramid, corners with two equivalent Li(4)O2F3 trigonal bipyramids, edges with three equivalent Fe(1)O4F2 octahedra, and edges with two equivalent Li(2)O2F3 square pyramids. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one F(1), and one F(2) atom. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), one F(1), and one F(2) atom to form distorted FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Li(2)O2F3 square pyramids, edges with two equivalent Li(2)O2F3 square pyramids, and edges with three equivalent Li(4)O2F3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Li(5), two equivalent Li(1), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, and edges with three equivalent O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-23°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(5), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(3)Li5Fe octahedra, corners with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, and edges with three equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-26°. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), one Li(4), one Li(5), two equivalent Li(2), and one Fe(1) atom to form distorted FLi5Fe octahedra that share corners with two equivalent O(3)Li5Fe octahedra, corners with two equivalent F(1)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent O(3)Li5Fe octahedra, and edges with three equivalent F(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(5), two equivalent Li(4), and one Fe(1) atom to form distorted FLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent O(3)Li5Fe octahedra, and edges with three equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-25°. is represented by the CIF file [CIF]
data_Li5FeO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.341
_cell_length_b   5.341
_cell_length_c   6.049
_cell_angle_alpha   70.651
_cell_angle_beta   70.651
_cell_angle_gamma   42.618
_symmetry_Int_Tables_number   1
_cell_volume   109.205
_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  0.316  0.316  0.864  1.0
  Li  Li1  1  0.316  0.316  0.349  1.0
  Li  Li2  1  0.711  0.711  0.689  1.0
  Li  Li3  1  0.685  0.685  0.132  1.0
  Li  Li4  1  0.020  0.020  0.528  1.0
  Fe  Fe5  1  0.004  0.004  0.977  1.0
  O  O6  1  0.858  0.858  0.834  1.0
  O  O7  1  0.506  0.506  0.057  1.0
  O  O8  1  0.167  0.167  0.685  1.0
  F  F9  1  0.837  0.837  0.346  1.0
  F  F10  1  0.163  0.163  0.206  1.0
[/CIF]
.