The material structure described by LiFe8(OF)8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), two equivalent O(8), and one F(7) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), one F(7), and two equivalent F(8) atoms. In the second Fe site, Fe(2) is bonded to one O(4), one O(7), two equivalent O(1), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(3), one F(3), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(2), two equivalent O(4), one F(4), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the sixth Fe site, Fe(6) is bonded to one F(2), one F(6), two equivalent F(3), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and edges with two equivalent Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the seventh Fe site, Fe(7) is bonded to one O(5), two equivalent O(7), one F(8), and two equivalent F(6) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the eighth Fe site, Fe(8) is bonded to one O(8), two equivalent O(6), one F(5), and two equivalent F(7) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(8) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(7) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Fe(8), and two equivalent Fe(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(7) atoms. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), and two equivalent Fe(8) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(7) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe8(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.674
_cell_length_b   9.616
_cell_length_c   3.085
_cell_angle_alpha   90.277
_cell_angle_beta   90.248
_cell_angle_gamma   88.951
_symmetry_Int_Tables_number   1
_cell_volume   286.937
_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
  Li  Li0  1  0.989  0.749  0.126  1.0
  Fe  Fe1  1  0.027  0.014  0.984  1.0
  Fe  Fe2  1  1.000  0.489  0.992  1.0
  Fe  Fe3  1  0.232  0.257  0.494  1.0
  Fe  Fe4  1  0.238  0.742  0.512  1.0
  Fe  Fe5  1  0.517  0.491  0.003  1.0
  Fe  Fe6  1  0.504  0.005  0.002  1.0
  Fe  Fe7  1  0.757  0.275  0.495  1.0
  Fe  Fe8  1  0.737  0.721  0.519  1.0
  O  O9  1  0.098  0.403  0.494  1.0
  O  O10  1  0.086  0.896  0.486  1.0
  O  O11  1  0.160  0.154  0.991  1.0
  O  O12  1  0.157  0.654  0.008  1.0
  O  O13  1  0.589  0.393  0.502  1.0
  O  O14  1  0.643  0.646  0.014  1.0
  O  O15  1  0.848  0.349  0.996  1.0
  O  O16  1  0.909  0.613  0.508  1.0
  F  F17  1  0.346  0.354  0.998  1.0
  F  F18  1  0.347  0.849  0.005  1.0
  F  F19  1  0.403  0.115  0.499  1.0
  F  F20  1  0.402  0.597  0.507  1.0
  F  F21  1  0.601  0.894  0.504  1.0
  F  F22  1  0.665  0.149  0.995  1.0
  F  F23  1  0.832  0.851  0.002  1.0
  F  F24  1  0.905  0.098  0.488  1.0
[/CIF]
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The material structure described by LiFe8(OF)8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), two equivalent O(8), and one F(7) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), one F(7), and two equivalent F(8) atoms. In the second Fe site, Fe(2) is bonded to one O(4), one O(7), two equivalent O(1), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third Fe site, Fe(3) is bonded to one O(1), two equivalent O(3), one F(3), and two equivalent F(1) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(2), two equivalent O(4), one F(4), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fifth Fe site, Fe(5) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the sixth Fe site, Fe(6) is bonded to one F(2), one F(6), two equivalent F(3), and two equivalent F(5) atoms to form FeF6 octahedra that share corners with two equivalent Fe(3)O3F3 octahedra, corners with two equivalent Fe(4)O3F3 octahedra, corners with two equivalent Fe(7)O3F3 octahedra, corners with two equivalent Fe(8)O3F3 octahedra, and edges with two equivalent Fe(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the seventh Fe site, Fe(7) is bonded to one O(5), two equivalent O(7), one F(8), and two equivalent F(6) atoms to form FeO3F3 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(7)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the eighth Fe site, Fe(8) is bonded to one O(8), two equivalent O(6), one F(5), and two equivalent F(7) atoms to form distorted FeO3F3 octahedra that share corners with two equivalent Fe(6)F6 octahedra, corners with two equivalent Fe(5)O3F3 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(7) and two equivalent Fe(5) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Fe(5) and two equivalent Fe(8) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(7) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Fe(8), and two equivalent Fe(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Fe(5) and two equivalent Fe(3) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(6) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Fe(4) and two equivalent Fe(5) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Fe(8) and two equivalent Fe(6) atoms. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Fe(6) and two equivalent Fe(7) atoms. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), and two equivalent Fe(8) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Fe(7) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe8(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.674
_cell_length_b   9.616
_cell_length_c   3.085
_cell_angle_alpha   90.277
_cell_angle_beta   90.248
_cell_angle_gamma   88.951
_symmetry_Int_Tables_number   1
_cell_volume   286.937
_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
  Li  Li0  1  0.989  0.749  0.126  1.0
  Fe  Fe1  1  0.027  0.014  0.984  1.0
  Fe  Fe2  1  1.000  0.489  0.992  1.0
  Fe  Fe3  1  0.232  0.257  0.494  1.0
  Fe  Fe4  1  0.238  0.742  0.512  1.0
  Fe  Fe5  1  0.517  0.491  0.003  1.0
  Fe  Fe6  1  0.504  0.005  0.002  1.0
  Fe  Fe7  1  0.757  0.275  0.495  1.0
  Fe  Fe8  1  0.737  0.721  0.519  1.0
  O  O9  1  0.098  0.403  0.494  1.0
  O  O10  1  0.086  0.896  0.486  1.0
  O  O11  1  0.160  0.154  0.991  1.0
  O  O12  1  0.157  0.654  0.008  1.0
  O  O13  1  0.589  0.393  0.502  1.0
  O  O14  1  0.643  0.646  0.014  1.0
  O  O15  1  0.848  0.349  0.996  1.0
  O  O16  1  0.909  0.613  0.508  1.0
  F  F17  1  0.346  0.354  0.998  1.0
  F  F18  1  0.347  0.849  0.005  1.0
  F  F19  1  0.403  0.115  0.499  1.0
  F  F20  1  0.402  0.597  0.507  1.0
  F  F21  1  0.601  0.894  0.504  1.0
  F  F22  1  0.665  0.149  0.995  1.0
  F  F23  1  0.832  0.851  0.002  1.0
  F  F24  1  0.905  0.098  0.488  1.0
[/CIF]
.