The crystal structure described by Li2Fe3O3F5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form LiO2F4 octahedra that share corners with three equivalent Fe(2)O3F tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with three equivalent Fe(2)O3F tetrahedra, edges with two equivalent Fe(3)O3F3 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form FeO3F tetrahedra that share corners with three equivalent Fe(1)O2F4 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, and corners with six equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), one F(4), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with three equivalent Fe(2)O3F tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one Fe(3) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   6.105
_cell_angle_alpha   59.597
_cell_angle_beta   59.597
_cell_angle_gamma   59.388
_symmetry_Int_Tables_number   1
_cell_volume   153.669
_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  0.880  0.365  0.372  1.0
  Li  Li1  1  0.365  0.880  0.372  1.0
  Fe  Fe2  1  0.363  0.363  0.875  1.0
  Fe  Fe3  1  0.749  0.749  0.772  1.0
  Fe  Fe4  1  0.382  0.382  0.374  1.0
  O  O5  1  0.605  0.146  0.629  1.0
  O  O6  1  0.612  0.612  0.144  1.0
  O  O7  1  0.146  0.605  0.629  1.0
  F  F8  1  0.617  0.617  0.633  1.0
  F  F9  1  0.151  0.587  0.123  1.0
  F  F10  1  0.139  0.139  0.136  1.0
  F  F11  1  0.153  0.153  0.566  1.0
  F  F12  1  0.587  0.151  0.123  1.0
[/CIF]
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The crystal structure described by Li2Fe3O3F5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form LiO2F4 octahedra that share corners with three equivalent Fe(2)O3F tetrahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(3)O3F3 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with three equivalent Fe(2)O3F tetrahedra, edges with two equivalent Fe(3)O3F3 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form FeO3F tetrahedra that share corners with three equivalent Fe(1)O2F4 octahedra, corners with three equivalent Fe(3)O3F3 octahedra, and corners with six equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the third Fe site, Fe(3) is bonded to one O(2), two equivalent O(1), one F(4), and two equivalent F(2) atoms to form FeO3F3 octahedra that share corners with three equivalent Fe(2)O3F tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(1)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one Fe(3) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   6.105
_cell_angle_alpha   59.597
_cell_angle_beta   59.597
_cell_angle_gamma   59.388
_symmetry_Int_Tables_number   1
_cell_volume   153.669
_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  0.880  0.365  0.372  1.0
  Li  Li1  1  0.365  0.880  0.372  1.0
  Fe  Fe2  1  0.363  0.363  0.875  1.0
  Fe  Fe3  1  0.749  0.749  0.772  1.0
  Fe  Fe4  1  0.382  0.382  0.374  1.0
  O  O5  1  0.605  0.146  0.629  1.0
  O  O6  1  0.612  0.612  0.144  1.0
  O  O7  1  0.146  0.605  0.629  1.0
  F  F8  1  0.617  0.617  0.633  1.0
  F  F9  1  0.151  0.587  0.123  1.0
  F  F10  1  0.139  0.139  0.136  1.0
  F  F11  1  0.153  0.153  0.566  1.0
  F  F12  1  0.587  0.151  0.123  1.0
[/CIF]
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