The material described by Li2FeO2F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, edges with three equivalent Li(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, and edges with six equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with five equivalent O(2)Li4Fe2 octahedra, and edges with five equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, edges with five equivalent O(1)Li4Fe2 octahedra, and edges with five equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. F(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form FLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, edges with five equivalent O(1)Li4Fe2 octahedra, and edges with five equivalent O(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.204
_cell_length_c   9.886
_cell_angle_alpha   84.960
_cell_angle_beta   84.960
_cell_angle_gamma   120.946
_symmetry_Int_Tables_number   1
_cell_volume   225.941
_cell_formula_units_Z   4
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  0.819  0.697  0.499  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.931  0.069  0.250  1.0
  Li  Li3  1  0.303  0.181  0.001  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.697  0.819  0.999  1.0
  Li  Li6  1  0.069  0.931  0.750  1.0
  Li  Li7  1  0.181  0.303  0.501  1.0
  Fe  Fe8  1  0.752  0.248  0.750  1.0
  Fe  Fe9  1  0.561  0.439  0.250  1.0
  Fe  Fe10  1  0.439  0.561  0.750  1.0
  Fe  Fe11  1  0.248  0.752  0.250  1.0
  O  O12  1  0.957  0.764  0.136  1.0
  O  O13  1  0.701  0.525  0.868  1.0
  O  O14  1  0.475  0.299  0.632  1.0
  O  O15  1  0.764  0.957  0.636  1.0
  O  O16  1  0.236  0.043  0.364  1.0
  O  O17  1  0.525  0.701  0.368  1.0
  O  O18  1  0.299  0.475  0.132  1.0
  O  O19  1  0.043  0.236  0.864  1.0
  F  F20  1  0.874  0.376  0.375  1.0
  F  F21  1  0.376  0.874  0.875  1.0
  F  F22  1  0.624  0.126  0.125  1.0
  F  F23  1  0.126  0.624  0.625  1.0
[/CIF]
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The material described by Li2FeO2F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, edges with three equivalent Li(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Fe(2)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with two equivalent Fe(2)O4F2 octahedra, and edges with six equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with five equivalent O(2)Li4Fe2 octahedra, and edges with five equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, edges with five equivalent O(1)Li4Fe2 octahedra, and edges with five equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. F(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form FLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, edges with five equivalent O(1)Li4Fe2 octahedra, and edges with five equivalent O(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.204
_cell_length_c   9.886
_cell_angle_alpha   84.960
_cell_angle_beta   84.960
_cell_angle_gamma   120.946
_symmetry_Int_Tables_number   1
_cell_volume   225.941
_cell_formula_units_Z   4
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  0.819  0.697  0.499  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.931  0.069  0.250  1.0
  Li  Li3  1  0.303  0.181  0.001  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.697  0.819  0.999  1.0
  Li  Li6  1  0.069  0.931  0.750  1.0
  Li  Li7  1  0.181  0.303  0.501  1.0
  Fe  Fe8  1  0.752  0.248  0.750  1.0
  Fe  Fe9  1  0.561  0.439  0.250  1.0
  Fe  Fe10  1  0.439  0.561  0.750  1.0
  Fe  Fe11  1  0.248  0.752  0.250  1.0
  O  O12  1  0.957  0.764  0.136  1.0
  O  O13  1  0.701  0.525  0.868  1.0
  O  O14  1  0.475  0.299  0.632  1.0
  O  O15  1  0.764  0.957  0.636  1.0
  O  O16  1  0.236  0.043  0.364  1.0
  O  O17  1  0.525  0.701  0.368  1.0
  O  O18  1  0.299  0.475  0.132  1.0
  O  O19  1  0.043  0.236  0.864  1.0
  F  F20  1  0.874  0.376  0.375  1.0
  F  F21  1  0.376  0.874  0.875  1.0
  F  F22  1  0.624  0.126  0.125  1.0
  F  F23  1  0.126  0.624  0.625  1.0
[/CIF]
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