The crystal structure described by Li5FeOF5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(4)OF5 octahedra, corners with two equivalent Li(5)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(5)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(2)OF5 octahedra, and edges with three equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(4)OF5 octahedra, corners with two equivalent Li(5)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(5)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(4)OF5 octahedra, corners with two equivalent Li(5)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(5)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with three equivalent Li(5)OF5 octahedra, and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fifth Li site, Li(5) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with three equivalent Li(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent F(1)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, corners with two equivalent F(4)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(3)Li5Fe octahedra, edges with two equivalent F(4)Li5Fe octahedra, edges with three equivalent F(2)Li5Fe octahedra, and edges with three equivalent F(5)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are five inequivalent F sites. In the first F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(5)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, edges with two equivalent F(5)Li5Fe octahedra, edges with three equivalent F(1)Li5Fe octahedra, and edges with three equivalent F(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(5)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, edges with two equivalent F(5)Li5Fe octahedra, edges with three equivalent F(1)Li5Fe octahedra, and edges with three equivalent F(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent F(1)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, corners with two equivalent F(4)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(3)Li5Fe octahedra, edges with two equivalent F(4)Li5Fe octahedra, edges with three equivalent O(1)Li5Fe octahedra, and edges with three equivalent F(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(5)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, edges with two equivalent F(5)Li5Fe octahedra, edges with three equivalent F(3)Li5Fe octahedra, and edges with three equivalent F(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent F(1)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, corners with two equivalent F(4)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(3)Li5Fe octahedra, edges with two equivalent F(4)Li5Fe octahedra, edges with three equivalent O(1)Li5Fe octahedra, and edges with three equivalent F(5)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 5-9°. is represented by the CIF file [CIF]
data_Li5FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.151
_cell_length_b   5.152
_cell_length_c   9.840
_cell_angle_alpha   85.318
_cell_angle_beta   85.326
_cell_angle_gamma   119.557
_symmetry_Int_Tables_number   1
_cell_volume   224.162
_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  0.616  0.617  0.128  1.0
  F  F1  1  0.117  0.116  0.628  1.0
  F  F2  1  0.201  0.553  0.374  1.0
  F  F3  1  0.053  0.701  0.874  1.0
  F  F4  1  0.962  0.302  0.130  1.0
  F  F5  1  0.802  0.462  0.630  1.0
  F  F6  1  0.272  0.960  0.120  1.0
  F  F7  1  0.460  0.772  0.620  1.0
  F  F8  1  0.879  0.889  0.374  1.0
  F  F9  1  0.389  0.379  0.874  1.0
  Fe  Fe10  1  0.502  0.481  0.494  1.0
  Fe  Fe11  1  0.981  0.002  0.994  1.0
  Li  Li12  1  0.577  0.943  0.261  1.0
  Li  Li13  1  0.443  0.077  0.761  1.0
  Li  Li14  1  0.264  0.250  0.254  1.0
  Li  Li15  1  0.750  0.765  0.754  1.0
  Li  Li16  1  0.892  0.554  0.256  1.0
  Li  Li17  1  0.054  0.392  0.756  1.0
  Li  Li18  1  0.186  0.856  0.492  1.0
  Li  Li19  1  0.356  0.686  0.992  1.0
  Li  Li20  1  0.823  0.171  0.490  1.0
  Li  Li21  1  0.671  0.323  0.990  1.0
  O  O22  1  0.538  0.213  0.378  1.0
  O  O23  1  0.713  0.038  0.878  1.0
[/CIF]
.
The crystal structure described by Li5FeOF5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(4)OF5 octahedra, corners with two equivalent Li(5)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(5)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(2)OF5 octahedra, and edges with three equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(4)OF5 octahedra, corners with two equivalent Li(5)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(5)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Li(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(4)OF5 octahedra, corners with two equivalent Li(5)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with two equivalent Li(5)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Li(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with three equivalent Li(5)OF5 octahedra, and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the fifth Li site, Li(5) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF5 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)OF5 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with three equivalent Li(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent F(1)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, corners with two equivalent F(4)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(3)Li5Fe octahedra, edges with two equivalent F(4)Li5Fe octahedra, edges with three equivalent F(2)Li5Fe octahedra, and edges with three equivalent F(5)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are five inequivalent F sites. In the first F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(5)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, edges with two equivalent F(5)Li5Fe octahedra, edges with three equivalent F(1)Li5Fe octahedra, and edges with three equivalent F(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(5)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, edges with two equivalent F(5)Li5Fe octahedra, edges with three equivalent F(1)Li5Fe octahedra, and edges with three equivalent F(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent F(1)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, corners with two equivalent F(4)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(3)Li5Fe octahedra, edges with two equivalent F(4)Li5Fe octahedra, edges with three equivalent O(1)Li5Fe octahedra, and edges with three equivalent F(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent F(2)Li5Fe octahedra, corners with two equivalent F(5)Li5Fe octahedra, edges with two equivalent O(1)Li5Fe octahedra, edges with two equivalent F(2)Li5Fe octahedra, edges with two equivalent F(5)Li5Fe octahedra, edges with three equivalent F(3)Li5Fe octahedra, and edges with three equivalent F(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form FLi5Fe octahedra that share corners with two equivalent F(1)Li5Fe octahedra, corners with two equivalent F(3)Li5Fe octahedra, corners with two equivalent F(4)Li5Fe octahedra, edges with two equivalent F(1)Li5Fe octahedra, edges with two equivalent F(3)Li5Fe octahedra, edges with two equivalent F(4)Li5Fe octahedra, edges with three equivalent O(1)Li5Fe octahedra, and edges with three equivalent F(5)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 5-9°. is represented by the CIF file [CIF]
data_Li5FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.151
_cell_length_b   5.152
_cell_length_c   9.840
_cell_angle_alpha   85.318
_cell_angle_beta   85.326
_cell_angle_gamma   119.557
_symmetry_Int_Tables_number   1
_cell_volume   224.162
_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  0.616  0.617  0.128  1.0
  F  F1  1  0.117  0.116  0.628  1.0
  F  F2  1  0.201  0.553  0.374  1.0
  F  F3  1  0.053  0.701  0.874  1.0
  F  F4  1  0.962  0.302  0.130  1.0
  F  F5  1  0.802  0.462  0.630  1.0
  F  F6  1  0.272  0.960  0.120  1.0
  F  F7  1  0.460  0.772  0.620  1.0
  F  F8  1  0.879  0.889  0.374  1.0
  F  F9  1  0.389  0.379  0.874  1.0
  Fe  Fe10  1  0.502  0.481  0.494  1.0
  Fe  Fe11  1  0.981  0.002  0.994  1.0
  Li  Li12  1  0.577  0.943  0.261  1.0
  Li  Li13  1  0.443  0.077  0.761  1.0
  Li  Li14  1  0.264  0.250  0.254  1.0
  Li  Li15  1  0.750  0.765  0.754  1.0
  Li  Li16  1  0.892  0.554  0.256  1.0
  Li  Li17  1  0.054  0.392  0.756  1.0
  Li  Li18  1  0.186  0.856  0.492  1.0
  Li  Li19  1  0.356  0.686  0.992  1.0
  Li  Li20  1  0.823  0.171  0.490  1.0
  Li  Li21  1  0.671  0.323  0.990  1.0
  O  O22  1  0.538  0.213  0.378  1.0
  O  O23  1  0.713  0.038  0.878  1.0
[/CIF]
.