The material structure described by LiFeOF is alpha Po-derived structured and crystallizes in the monoclinic P2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with eight equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Li(3)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, and edges with eight equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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 Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with four equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent Fe(1) atoms to form OLi2Fe4 octahedra that share corners with two equivalent O(1)Li2Fe4 octahedra, corners with four equivalent O(2)Li2Fe4 octahedra, edges with two equivalent O(1)Li2Fe4 octahedra, edges with two equivalent O(2)Li2Fe4 octahedra, and edges with eight equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to two equivalent Li(2), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with two equivalent O(1)Li2Fe4 octahedra, corners with two equivalent O(2)Li2Fe4 octahedra, corners with two equivalent O(3)Li2Fe4 octahedra,  an edgeedge with one O(1)Li2Fe4 octahedra,  an edgeedge with one O(3)Li2Fe4 octahedra, edges with two equivalent O(2)Li2Fe4 octahedra, edges with four equivalent F(1)Li4Fe2 octahedra, and edges with four equivalent F(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Li(3) and four equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with two equivalent O(3)Li2Fe4 octahedra, corners with four equivalent O(2)Li2Fe4 octahedra, edges with two equivalent O(2)Li2Fe4 octahedra, edges with two equivalent O(3)Li2Fe4 octahedra, and edges with eight equivalent F(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form FLi4Fe2 octahedra that share corners with two equivalent F(2)Li4Fe2 octahedra, corners with four equivalent F(1)Li4Fe2 octahedra,  an edgeedge with one F(2)Li4Fe2 octahedra, edges with three equivalent F(1)Li4Fe2 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with four equivalent O(2)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second F site, F(2) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Fe(2) atoms to form FLi4Fe2 octahedra that share corners with two equivalent F(1)Li4Fe2 octahedra, corners with four equivalent F(2)Li4Fe2 octahedra,  an edgeedge with one F(1)Li4Fe2 octahedra, edges with three equivalent F(2)Li4Fe2 octahedra, edges with four equivalent O(2)Li2Fe4 octahedra, and edges with four equivalent O(3)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   3.023
_cell_length_c   4.435
_cell_angle_alpha   90.003
_cell_angle_beta   90.025
_cell_angle_gamma   92.296
_symmetry_Int_Tables_number   1
_cell_volume   40.286
_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  0.485  1.000  0.255  1.0
  Fe  Fe1  1  0.485  1.000  0.754  1.0
  Li  Li2  1  0.985  0.500  0.251  1.0
  O  O3  1  0.985  0.500  0.756  1.0
[/CIF]
.
The material structure described by LiFeOF is alpha Po-derived structured and crystallizes in the monoclinic P2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with eight equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Li(3)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra,  an edgeedge with one Li(3)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Fe(1)O4F2 octahedra, and edges with four equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, and edges with eight equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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 Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O4F2 octahedra,  an edgeedge with one Fe(2)O4F2 octahedra, edges with three equivalent Fe(1)O4F2 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with four equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Fe(2)O4F2 octahedra,  an edgeedge with one Fe(1)O4F2 octahedra, edges with three equivalent Fe(2)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and four equivalent Fe(1) atoms to form OLi2Fe4 octahedra that share corners with two equivalent O(1)Li2Fe4 octahedra, corners with four equivalent O(2)Li2Fe4 octahedra, edges with two equivalent O(1)Li2Fe4 octahedra, edges with two equivalent O(2)Li2Fe4 octahedra, and edges with eight equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to two equivalent Li(2), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with two equivalent O(1)Li2Fe4 octahedra, corners with two equivalent O(2)Li2Fe4 octahedra, corners with two equivalent O(3)Li2Fe4 octahedra,  an edgeedge with one O(1)Li2Fe4 octahedra,  an edgeedge with one O(3)Li2Fe4 octahedra, edges with two equivalent O(2)Li2Fe4 octahedra, edges with four equivalent F(1)Li4Fe2 octahedra, and edges with four equivalent F(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Li(3) and four equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with two equivalent O(3)Li2Fe4 octahedra, corners with four equivalent O(2)Li2Fe4 octahedra, edges with two equivalent O(2)Li2Fe4 octahedra, edges with two equivalent O(3)Li2Fe4 octahedra, and edges with eight equivalent F(2)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form FLi4Fe2 octahedra that share corners with two equivalent F(2)Li4Fe2 octahedra, corners with four equivalent F(1)Li4Fe2 octahedra,  an edgeedge with one F(2)Li4Fe2 octahedra, edges with three equivalent F(1)Li4Fe2 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with four equivalent O(2)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second F site, F(2) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Fe(2) atoms to form FLi4Fe2 octahedra that share corners with two equivalent F(1)Li4Fe2 octahedra, corners with four equivalent F(2)Li4Fe2 octahedra,  an edgeedge with one F(1)Li4Fe2 octahedra, edges with three equivalent F(2)Li4Fe2 octahedra, edges with four equivalent O(2)Li2Fe4 octahedra, and edges with four equivalent O(3)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   3.023
_cell_length_c   4.435
_cell_angle_alpha   90.003
_cell_angle_beta   90.025
_cell_angle_gamma   92.296
_symmetry_Int_Tables_number   1
_cell_volume   40.286
_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  0.485  1.000  0.255  1.0
  Fe  Fe1  1  0.485  1.000  0.754  1.0
  Li  Li2  1  0.985  0.500  0.251  1.0
  O  O3  1  0.985  0.500  0.756  1.0
[/CIF]
.