The material described by Li3FeOF4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent Fe(1)O2F4 octahedra,  a cornercorner with one Li(3)OF4 trigonal bipyramid, corners with two equivalent Li(1)F5 trigonal bipyramids, corners with two equivalent Li(2)OF4 trigonal bipyramids,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Li(2)OF4 trigonal bipyramid, and edges with two equivalent Li(3)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-76°. In the second Li site, Li(2) is bonded to one O(1), one F(2), one F(3), and two equivalent F(4) atoms to form LiOF4 trigonal bipyramids that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Li(1)F5 trigonal bipyramids, corners with two equivalent Li(2)OF4 trigonal bipyramids, corners with two equivalent Li(3)OF4 trigonal bipyramids, edges with two equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Li(1)F5 trigonal bipyramid, and  an edgeedge with one Li(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-72°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(3), and two equivalent F(2) atoms to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Li(1)F5 trigonal bipyramid, corners with two equivalent Li(2)OF4 trigonal bipyramids, corners with two equivalent Li(3)OF4 trigonal bipyramids, edges with three equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Li(2)OF4 trigonal bipyramid, and edges with two equivalent Li(1)F5 trigonal bipyramids. Fe(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Li(2)OF4 trigonal bipyramids, corners with three equivalent Li(1)F5 trigonal bipyramids,  an edgeedge with one Li(1)F5 trigonal bipyramid, edges with two equivalent Li(2)OF4 trigonal bipyramids, and edges with three equivalent Li(3)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), two equivalent Li(1), and one Fe(1) atom to form FLi3Fe trigonal pyramids that share  a cornercorner with one F(2)Li4Fe trigonal bipyramid, corners with two equivalent F(1)Li3Fe trigonal pyramids, corners with three equivalent F(4)Li3Fe trigonal pyramids, and edges with two equivalent F(2)Li4Fe trigonal bipyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom to form distorted FLi4Fe trigonal bipyramids that share corners with two equivalent F(2)Li4Fe trigonal bipyramids,  a cornercorner with one F(1)Li3Fe trigonal pyramid, corners with four equivalent F(4)Li3Fe trigonal pyramids, and edges with two equivalent F(1)Li3Fe trigonal pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share corners with four equivalent F(2)Li4Fe trigonal bipyramids, corners with two equivalent F(4)Li3Fe trigonal pyramids, and corners with three equivalent F(1)Li3Fe trigonal pyramids. is represented by the CIF file [CIF]
data_Li3FeOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.749
_cell_length_b   5.299
_cell_length_c   5.400
_cell_angle_alpha   85.442
_cell_angle_beta   69.691
_cell_angle_gamma   69.291
_symmetry_Int_Tables_number   1
_cell_volume   93.980
_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  0.021  0.216  0.678  1.0
  F  F1  1  0.280  0.632  0.744  1.0
  F  F2  1  0.677  0.377  0.206  1.0
  F  F3  1  0.846  0.861  0.384  1.0
  Fe  Fe4  1  0.953  0.014  0.015  1.0
  Li  Li5  1  0.568  0.226  0.574  1.0
  Li  Li6  1  0.410  0.745  0.370  1.0
  Li  Li7  1  0.761  0.593  0.822  1.0
  O  O8  1  0.489  0.951  0.006  1.0
[/CIF]
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The material described by Li3FeOF4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent Fe(1)O2F4 octahedra,  a cornercorner with one Li(3)OF4 trigonal bipyramid, corners with two equivalent Li(1)F5 trigonal bipyramids, corners with two equivalent Li(2)OF4 trigonal bipyramids,  an edgeedge with one Fe(1)O2F4 octahedra,  an edgeedge with one Li(2)OF4 trigonal bipyramid, and edges with two equivalent Li(3)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-76°. In the second Li site, Li(2) is bonded to one O(1), one F(2), one F(3), and two equivalent F(4) atoms to form LiOF4 trigonal bipyramids that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Li(1)F5 trigonal bipyramids, corners with two equivalent Li(2)OF4 trigonal bipyramids, corners with two equivalent Li(3)OF4 trigonal bipyramids, edges with two equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Li(1)F5 trigonal bipyramid, and  an edgeedge with one Li(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-72°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(3), and two equivalent F(2) atoms to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Li(1)F5 trigonal bipyramid, corners with two equivalent Li(2)OF4 trigonal bipyramids, corners with two equivalent Li(3)OF4 trigonal bipyramids, edges with three equivalent Fe(1)O2F4 octahedra,  an edgeedge with one Li(2)OF4 trigonal bipyramid, and edges with two equivalent Li(1)F5 trigonal bipyramids. Fe(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Li(2)OF4 trigonal bipyramids, corners with three equivalent Li(1)F5 trigonal bipyramids,  an edgeedge with one Li(1)F5 trigonal bipyramid, edges with two equivalent Li(2)OF4 trigonal bipyramids, and edges with three equivalent Li(3)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), two equivalent Li(1), and one Fe(1) atom to form FLi3Fe trigonal pyramids that share  a cornercorner with one F(2)Li4Fe trigonal bipyramid, corners with two equivalent F(1)Li3Fe trigonal pyramids, corners with three equivalent F(4)Li3Fe trigonal pyramids, and edges with two equivalent F(2)Li4Fe trigonal bipyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom to form distorted FLi4Fe trigonal bipyramids that share corners with two equivalent F(2)Li4Fe trigonal bipyramids,  a cornercorner with one F(1)Li3Fe trigonal pyramid, corners with four equivalent F(4)Li3Fe trigonal pyramids, and edges with two equivalent F(1)Li3Fe trigonal pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Fe(1) atom. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share corners with four equivalent F(2)Li4Fe trigonal bipyramids, corners with two equivalent F(4)Li3Fe trigonal pyramids, and corners with three equivalent F(1)Li3Fe trigonal pyramids. is represented by the CIF file [CIF]
data_Li3FeOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.749
_cell_length_b   5.299
_cell_length_c   5.400
_cell_angle_alpha   85.442
_cell_angle_beta   69.691
_cell_angle_gamma   69.291
_symmetry_Int_Tables_number   1
_cell_volume   93.980
_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  0.021  0.216  0.678  1.0
  F  F1  1  0.280  0.632  0.744  1.0
  F  F2  1  0.677  0.377  0.206  1.0
  F  F3  1  0.846  0.861  0.384  1.0
  Fe  Fe4  1  0.953  0.014  0.015  1.0
  Li  Li5  1  0.568  0.226  0.574  1.0
  Li  Li6  1  0.410  0.745  0.370  1.0
  Li  Li7  1  0.761  0.593  0.822  1.0
  O  O8  1  0.489  0.951  0.006  1.0
[/CIF]
.