The compound described by LiFeOF is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with six equivalent Fe(1)O4F2 octahedra, edges with four equivalent Fe(1)O4F2 octahedra, and edges with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. O(1) is bonded to two equivalent Li(1) and four equivalent Fe(1) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. F(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form FLi4Fe2 octahedra that share corners with six equivalent F(1)Li4Fe2 octahedra, edges with four equivalent F(1)Li4Fe2 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_LiFeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.973
_cell_length_b   3.014
_cell_length_c   4.504
_cell_angle_alpha   90.034
_cell_angle_beta   90.008
_cell_angle_gamma   85.849
_symmetry_Int_Tables_number   1
_cell_volume   40.256
_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
  F  F0  1  1.000  0.485  0.255  1.0
  Fe  Fe1  1  0.000  0.485  0.754  1.0
  Li  Li2  1  0.500  0.985  0.250  1.0
  O  O3  1  0.500  0.985  0.756  1.0
[/CIF]
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The compound described by LiFeOF is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with six equivalent Fe(1)O4F2 octahedra, edges with four equivalent Fe(1)O4F2 octahedra, and edges with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. O(1) is bonded to two equivalent Li(1) and four equivalent Fe(1) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. F(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form FLi4Fe2 octahedra that share corners with six equivalent F(1)Li4Fe2 octahedra, edges with four equivalent F(1)Li4Fe2 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_LiFeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.973
_cell_length_b   3.014
_cell_length_c   4.504
_cell_angle_alpha   90.034
_cell_angle_beta   90.008
_cell_angle_gamma   85.849
_symmetry_Int_Tables_number   1
_cell_volume   40.256
_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
  F  F0  1  1.000  0.485  0.255  1.0
  Fe  Fe1  1  0.000  0.485  0.754  1.0
  Li  Li2  1  0.500  0.985  0.250  1.0
  O  O3  1  0.500  0.985  0.756  1.0
[/CIF]
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