The compound described by Li3Fe(OF)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with four equivalent F(1)Li5Fe octahedra, edges with six equivalent O(1)Li4Fe2 octahedra, and edges with six equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-9°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent F(1)Li5Fe octahedra, corners with four equivalent O(1)Li4Fe2 octahedra, edges with six equivalent O(1)Li4Fe2 octahedra, and edges with six equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the CIF card [CIF]
data_Li3Fe(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   5.114
_cell_length_c   5.937
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.801
_symmetry_Int_Tables_number   1
_cell_volume   146.862
_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
  F  F0  1  0.753  0.009  0.624  1.0
  F  F1  1  0.753  0.509  0.376  1.0
  F  F2  1  0.247  0.491  0.624  1.0
  F  F3  1  0.247  0.991  0.376  1.0
  Fe  Fe4  1  0.000  0.250  0.903  1.0
  Fe  Fe5  1  0.000  0.750  0.097  1.0
  Li  Li6  1  0.500  0.250  0.117  1.0
  Li  Li7  1  0.500  0.750  0.883  1.0
  Li  Li8  1  0.500  0.250  0.640  1.0
  Li  Li9  1  0.500  0.750  0.360  1.0
  Li  Li10  1  1.000  0.250  0.373  1.0
  Li  Li11  1  1.000  0.750  0.627  1.0
  O  O12  1  0.232  0.007  0.877  1.0
  O  O13  1  0.768  0.493  0.877  1.0
  O  O14  1  0.232  0.507  0.123  1.0
  O  O15  1  0.768  0.993  0.123  1.0
[/CIF]
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The compound described by Li3Fe(OF)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Fe(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Fe(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with four equivalent F(1)Li5Fe octahedra, edges with six equivalent O(1)Li4Fe2 octahedra, and edges with six equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-9°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent F(1)Li5Fe octahedra, corners with four equivalent O(1)Li4Fe2 octahedra, edges with six equivalent O(1)Li4Fe2 octahedra, and edges with six equivalent F(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the CIF card [CIF]
data_Li3Fe(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   5.114
_cell_length_c   5.937
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.801
_symmetry_Int_Tables_number   1
_cell_volume   146.862
_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
  F  F0  1  0.753  0.009  0.624  1.0
  F  F1  1  0.753  0.509  0.376  1.0
  F  F2  1  0.247  0.491  0.624  1.0
  F  F3  1  0.247  0.991  0.376  1.0
  Fe  Fe4  1  0.000  0.250  0.903  1.0
  Fe  Fe5  1  0.000  0.750  0.097  1.0
  Li  Li6  1  0.500  0.250  0.117  1.0
  Li  Li7  1  0.500  0.750  0.883  1.0
  Li  Li8  1  0.500  0.250  0.640  1.0
  Li  Li9  1  0.500  0.750  0.360  1.0
  Li  Li10  1  1.000  0.250  0.373  1.0
  Li  Li11  1  1.000  0.750  0.627  1.0
  O  O12  1  0.232  0.007  0.877  1.0
  O  O13  1  0.768  0.493  0.877  1.0
  O  O14  1  0.232  0.507  0.123  1.0
  O  O15  1  0.768  0.993  0.123  1.0
[/CIF]
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