The material structure described by Li3Fe5OF11 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(10), one F(3), one F(4), and one F(8) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(1), one F(10), one F(2), and one F(7) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one F(11), one F(3), one F(8), and one F(9) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one O(1), one F(2), one F(5), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(10), one F(7), and one F(8) atom. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one O(1), one F(11), one F(6), and one F(9) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one O(1), one F(1), one F(10), and one F(11) atom. In the fifth Fe site, Fe(5) is bonded in a 2-coordinate geometry to one F(6), one F(7), one F(8), and one F(9) atom. O(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(2) and one Fe(4) atom. In the second F site, F(2) is bonded in a water-like geometry to one Li(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Li(3) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to one Li(1) atom. In the fifth F site, F(5) is bonded in a 1-coordinate geometry to one Fe(1) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Fe(3) and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Fe(4) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Li3Fe5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.256
_cell_length_b   5.688
_cell_length_c   9.291
_cell_angle_alpha   107.289
_cell_angle_beta   89.098
_cell_angle_gamma   116.843
_symmetry_Int_Tables_number   1
_cell_volume   234.335
_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  0.018  0.034  0.996  1.0
  Li  Li1  1  0.796  0.297  0.268  1.0
  Li  Li2  1  0.272  0.770  0.758  1.0
  Fe  Fe3  1  0.482  0.499  0.497  1.0
  Fe  Fe4  1  0.454  0.773  0.144  1.0
  Fe  Fe5  1  0.953  0.234  0.648  1.0
  Fe  Fe6  1  0.181  0.010  0.401  1.0
  Fe  Fe7  1  0.714  0.505  0.907  1.0
  O  O8  1  0.067  0.257  0.457  1.0
  F  F9  1  0.434  0.861  0.353  1.0
  F  F10  1  0.518  0.422  0.288  1.0
  F  F11  1  0.015  0.894  0.805  1.0
  F  F12  1  0.437  0.156  0.040  1.0
  F  F13  1  0.921  0.644  0.546  1.0
  F  F14  1  0.943  0.339  0.849  1.0
  F  F15  1  0.016  0.588  0.107  1.0
  F  F16  1  0.549  0.750  0.947  1.0
  F  F17  1  0.413  0.512  0.709  1.0
  F  F18  1  0.892  0.999  0.192  1.0
  F  F19  1  0.501  0.080  0.612  1.0
[/CIF]
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The material structure described by Li3Fe5OF11 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(10), one F(3), one F(4), and one F(8) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(1), one F(10), one F(2), and one F(7) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one F(11), one F(3), one F(8), and one F(9) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one O(1), one F(2), one F(5), and one F(9) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(10), one F(7), and one F(8) atom. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one O(1), one F(11), one F(6), and one F(9) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one O(1), one F(1), one F(10), and one F(11) atom. In the fifth Fe site, Fe(5) is bonded in a 2-coordinate geometry to one F(6), one F(7), one F(8), and one F(9) atom. O(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(2) and one Fe(4) atom. In the second F site, F(2) is bonded in a water-like geometry to one Li(2) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Li(3) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to one Li(1) atom. In the fifth F site, F(5) is bonded in a 1-coordinate geometry to one Fe(1) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Fe(3) and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one Fe(5) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Fe(4) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Li3Fe5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.256
_cell_length_b   5.688
_cell_length_c   9.291
_cell_angle_alpha   107.289
_cell_angle_beta   89.098
_cell_angle_gamma   116.843
_symmetry_Int_Tables_number   1
_cell_volume   234.335
_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  0.018  0.034  0.996  1.0
  Li  Li1  1  0.796  0.297  0.268  1.0
  Li  Li2  1  0.272  0.770  0.758  1.0
  Fe  Fe3  1  0.482  0.499  0.497  1.0
  Fe  Fe4  1  0.454  0.773  0.144  1.0
  Fe  Fe5  1  0.953  0.234  0.648  1.0
  Fe  Fe6  1  0.181  0.010  0.401  1.0
  Fe  Fe7  1  0.714  0.505  0.907  1.0
  O  O8  1  0.067  0.257  0.457  1.0
  F  F9  1  0.434  0.861  0.353  1.0
  F  F10  1  0.518  0.422  0.288  1.0
  F  F11  1  0.015  0.894  0.805  1.0
  F  F12  1  0.437  0.156  0.040  1.0
  F  F13  1  0.921  0.644  0.546  1.0
  F  F14  1  0.943  0.339  0.849  1.0
  F  F15  1  0.016  0.588  0.107  1.0
  F  F16  1  0.549  0.750  0.947  1.0
  F  F17  1  0.413  0.512  0.709  1.0
  F  F18  1  0.892  0.999  0.192  1.0
  F  F19  1  0.501  0.080  0.612  1.0
[/CIF]
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