The material structure described by Li6FeO5F crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one F(1) atom to form distorted LiO4F trigonal bipyramids that share corners with four equivalent Li(2)O3F tetrahedra and corners with four equivalent Li(4)O4F trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form distorted corner-sharing LiO3F tetrahedra. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F trigonal bipyramids that share corners with three equivalent Li(2)O3F tetrahedra and corners with four equivalent Li(1)O4F trigonal bipyramids. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(6), and one Fe(1) atom to form a mixture of distorted edge and face-sharing OLi5Fe pentagonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Li(6), and one Fe(1) atom to form a mixture of distorted edge and face-sharing OLi5Fe pentagonal pyramids. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li6FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.512
_cell_length_c   5.569
_cell_angle_alpha   62.421
_cell_angle_beta   63.738
_cell_angle_gamma   62.393
_symmetry_Int_Tables_number   1
_cell_volume   126.881
_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  0.711  0.477  0.063  1.0
  Li  Li1  1  0.505  0.082  0.750  1.0
  Li  Li2  1  0.917  0.302  0.505  1.0
  Li  Li3  1  0.074  0.710  0.477  1.0
  Li  Li4  1  0.519  0.923  0.270  1.0
  Li  Li5  1  0.274  0.490  0.926  1.0
  Fe  Fe6  1  0.027  0.990  0.963  1.0
  O  O7  1  0.350  0.802  0.095  1.0
  O  O8  1  0.913  0.662  0.200  1.0
  O  O9  1  0.208  0.893  0.640  1.0
  O  O10  1  0.105  0.340  0.793  1.0
  O  O11  1  0.662  0.213  0.911  1.0
  F  F12  1  0.770  0.116  0.391  1.0
[/CIF]
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The material structure described by Li6FeO5F crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one F(1) atom to form distorted LiO4F trigonal bipyramids that share corners with four equivalent Li(2)O3F tetrahedra and corners with four equivalent Li(4)O4F trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form distorted corner-sharing LiO3F tetrahedra. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F trigonal bipyramids that share corners with three equivalent Li(2)O3F tetrahedra and corners with four equivalent Li(1)O4F trigonal bipyramids. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(6), and one Fe(1) atom to form a mixture of distorted edge and face-sharing OLi5Fe pentagonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Li(6), and one Fe(1) atom to form a mixture of distorted edge and face-sharing OLi5Fe pentagonal pyramids. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li6FeO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.512
_cell_length_c   5.569
_cell_angle_alpha   62.421
_cell_angle_beta   63.738
_cell_angle_gamma   62.393
_symmetry_Int_Tables_number   1
_cell_volume   126.881
_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  0.711  0.477  0.063  1.0
  Li  Li1  1  0.505  0.082  0.750  1.0
  Li  Li2  1  0.917  0.302  0.505  1.0
  Li  Li3  1  0.074  0.710  0.477  1.0
  Li  Li4  1  0.519  0.923  0.270  1.0
  Li  Li5  1  0.274  0.490  0.926  1.0
  Fe  Fe6  1  0.027  0.990  0.963  1.0
  O  O7  1  0.350  0.802  0.095  1.0
  O  O8  1  0.913  0.662  0.200  1.0
  O  O9  1  0.208  0.893  0.640  1.0
  O  O10  1  0.105  0.340  0.793  1.0
  O  O11  1  0.662  0.213  0.911  1.0
  F  F12  1  0.770  0.116  0.391  1.0
[/CIF]
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