The material structure described by Li3FeOF3 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form LiO2F4 octahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)O2F4 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Li site, Li(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)O2F4 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the third Li site, Li(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with four equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with four equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. O(1) is bonded to one Li(2), one Li(4), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(1)Li4Fe2 octahedra,  a cornercorner with one F(1)Li4Fe2 octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with three equivalent F(2)Li5Fe octahedra, edges with three equivalent F(3)Li5Fe octahedra, and edges with four equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are three inequivalent F sites. In the first F site, 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  a cornercorner with one O(1)Li4Fe2 octahedra,  a cornercorner with one F(1)Li4Fe2 octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, edges with three equivalent F(2)Li5Fe octahedra, edges with three equivalent F(3)Li5Fe octahedra, and edges with four equivalent O(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second F site, F(2) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Fe(1) atom to form FLi5Fe octahedra that share  a cornercorner with one F(2)Li5Fe octahedra,  a cornercorner with one F(3)Li5Fe octahedra, corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent F(2)Li5Fe octahedra, edges with three equivalent O(1)Li4Fe2 octahedra, edges with three equivalent F(1)Li4Fe2 octahedra, and edges with four equivalent F(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third F site, F(3) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Fe(2) atom to form FLi5Fe octahedra that share  a cornercorner with one F(2)Li5Fe octahedra,  a cornercorner with one F(3)Li5Fe octahedra, corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent F(3)Li5Fe octahedra, edges with three equivalent O(1)Li4Fe2 octahedra, edges with three equivalent F(1)Li4Fe2 octahedra, and edges with four equivalent F(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.085
_cell_length_b   5.132
_cell_length_c   9.913
_cell_angle_alpha   78.596
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.432
_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  0.123  0.218  0.996  1.0
  Li  Li1  1  0.632  0.249  0.993  1.0
  Li  Li2  1  0.368  0.249  0.493  1.0
  Li  Li3  1  0.877  0.218  0.496  1.0
  Li  Li4  1  0.384  0.500  0.750  1.0
  Li  Li5  1  0.616  0.500  0.250  1.0
  Li  Li6  1  0.877  0.782  0.004  1.0
  Li  Li7  1  0.368  0.751  0.007  1.0
  Li  Li8  1  0.123  0.782  0.504  1.0
  Li  Li9  1  0.632  0.751  0.507  1.0
  Li  Li10  1  0.635  0.000  0.750  1.0
  Li  Li11  1  0.365  0.000  0.250  1.0
  Fe  Fe12  1  0.868  0.500  0.750  1.0
  Fe  Fe13  1  0.132  0.500  0.250  1.0
  Fe  Fe14  1  0.102  0.000  0.750  1.0
  Fe  Fe15  1  0.898  0.000  0.250  1.0
  O  O16  1  0.127  0.860  0.131  1.0
  O  O17  1  0.873  0.860  0.631  1.0
  O  O18  1  0.873  0.140  0.869  1.0
  O  O19  1  0.127  0.140  0.369  1.0
  F  F20  1  0.853  0.389  0.119  1.0
  F  F21  1  0.393  0.372  0.121  1.0
  F  F22  1  0.147  0.389  0.619  1.0
  F  F23  1  0.607  0.628  0.879  1.0
  F  F24  1  0.607  0.372  0.621  1.0
  F  F25  1  0.147  0.611  0.881  1.0
  F  F26  1  0.393  0.628  0.379  1.0
  F  F27  1  0.853  0.611  0.381  1.0
  F  F28  1  0.626  0.878  0.130  1.0
  F  F29  1  0.374  0.122  0.870  1.0
  F  F30  1  0.374  0.878  0.630  1.0
  F  F31  1  0.626  0.122  0.370  1.0
[/CIF]
.
The material structure described by Li3FeOF3 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form LiO2F4 octahedra that share  a cornercorner with one Fe(1)O2F4 octahedra,  a cornercorner with one Fe(2)O2F4 octahedra, corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)O2F4 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Li site, Li(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(4)O2F4 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Fe(2)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the third Li site, Li(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with four equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form FeO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with four equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. O(1) is bonded to one Li(2), one Li(4), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form OLi4Fe2 octahedra that share  a cornercorner with one O(1)Li4Fe2 octahedra,  a cornercorner with one F(1)Li4Fe2 octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with three equivalent F(2)Li5Fe octahedra, edges with three equivalent F(3)Li5Fe octahedra, and edges with four equivalent F(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are three inequivalent F sites. In the first F site, 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  a cornercorner with one O(1)Li4Fe2 octahedra,  a cornercorner with one F(1)Li4Fe2 octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, edges with two equivalent F(1)Li4Fe2 octahedra, edges with three equivalent F(2)Li5Fe octahedra, edges with three equivalent F(3)Li5Fe octahedra, and edges with four equivalent O(1)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the second F site, F(2) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Fe(1) atom to form FLi5Fe octahedra that share  a cornercorner with one F(2)Li5Fe octahedra,  a cornercorner with one F(3)Li5Fe octahedra, corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent F(2)Li5Fe octahedra, edges with three equivalent O(1)Li4Fe2 octahedra, edges with three equivalent F(1)Li4Fe2 octahedra, and edges with four equivalent F(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third F site, F(3) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Fe(2) atom to form FLi5Fe octahedra that share  a cornercorner with one F(2)Li5Fe octahedra,  a cornercorner with one F(3)Li5Fe octahedra, corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent F(1)Li4Fe2 octahedra, edges with two equivalent F(3)Li5Fe octahedra, edges with three equivalent O(1)Li4Fe2 octahedra, edges with three equivalent F(1)Li4Fe2 octahedra, and edges with four equivalent F(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.085
_cell_length_b   5.132
_cell_length_c   9.913
_cell_angle_alpha   78.596
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   303.432
_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  0.123  0.218  0.996  1.0
  Li  Li1  1  0.632  0.249  0.993  1.0
  Li  Li2  1  0.368  0.249  0.493  1.0
  Li  Li3  1  0.877  0.218  0.496  1.0
  Li  Li4  1  0.384  0.500  0.750  1.0
  Li  Li5  1  0.616  0.500  0.250  1.0
  Li  Li6  1  0.877  0.782  0.004  1.0
  Li  Li7  1  0.368  0.751  0.007  1.0
  Li  Li8  1  0.123  0.782  0.504  1.0
  Li  Li9  1  0.632  0.751  0.507  1.0
  Li  Li10  1  0.635  0.000  0.750  1.0
  Li  Li11  1  0.365  0.000  0.250  1.0
  Fe  Fe12  1  0.868  0.500  0.750  1.0
  Fe  Fe13  1  0.132  0.500  0.250  1.0
  Fe  Fe14  1  0.102  0.000  0.750  1.0
  Fe  Fe15  1  0.898  0.000  0.250  1.0
  O  O16  1  0.127  0.860  0.131  1.0
  O  O17  1  0.873  0.860  0.631  1.0
  O  O18  1  0.873  0.140  0.869  1.0
  O  O19  1  0.127  0.140  0.369  1.0
  F  F20  1  0.853  0.389  0.119  1.0
  F  F21  1  0.393  0.372  0.121  1.0
  F  F22  1  0.147  0.389  0.619  1.0
  F  F23  1  0.607  0.628  0.879  1.0
  F  F24  1  0.607  0.372  0.621  1.0
  F  F25  1  0.147  0.611  0.881  1.0
  F  F26  1  0.393  0.628  0.379  1.0
  F  F27  1  0.853  0.611  0.381  1.0
  F  F28  1  0.626  0.878  0.130  1.0
  F  F29  1  0.374  0.122  0.870  1.0
  F  F30  1  0.374  0.878  0.630  1.0
  F  F31  1  0.626  0.122  0.370  1.0
[/CIF]
.