The material described by LiFe3(OF3)2 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(3), one F(4), and one F(6) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-22°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), one F(2), one F(4), and one F(5) atom to form distorted FeO3F3 octahedra that share  a cornercorner with one Fe(1)O3F3 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 9-35°. In the third Fe site, Fe(3) is bonded to one O(2), one F(1), one F(2), one F(3), and two equivalent F(5) atoms to form FeOF5 octahedra that share  a cornercorner with one Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form corner-sharing OFe4 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one Fe(3) atom. In the second F site, F(2) is bonded in a linear geometry to one Fe(2) and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.850
_cell_length_b   8.585
_cell_length_c   9.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.338
_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
  Li  Li0  1  0.000  0.765  0.418  1.0
  Li  Li1  1  0.500  0.265  0.582  1.0
  Fe  Fe2  1  0.000  0.558  0.762  1.0
  Fe  Fe3  1  0.500  0.731  0.948  1.0
  Fe  Fe4  1  0.000  0.933  0.745  1.0
  Fe  Fe5  1  0.500  0.058  0.238  1.0
  Fe  Fe6  1  0.000  0.231  0.052  1.0
  Fe  Fe7  1  0.500  0.433  0.255  1.0
  O  O8  1  0.500  0.583  0.793  1.0
  O  O9  1  0.000  0.762  0.891  1.0
  O  O10  1  0.000  0.083  0.207  1.0
  O  O11  1  0.500  0.262  0.109  1.0
  F  F12  1  0.500  0.584  0.395  1.0
  F  F13  1  0.500  0.598  0.110  1.0
  F  F14  1  0.000  0.751  0.615  1.0
  F  F15  1  0.500  0.911  0.072  1.0
  F  F16  1  0.500  0.927  0.765  1.0
  F  F17  1  0.500  0.896  0.374  1.0
  F  F18  1  0.000  0.084  0.605  1.0
  F  F19  1  0.000  0.098  0.890  1.0
  F  F20  1  0.500  0.251  0.385  1.0
  F  F21  1  0.000  0.411  0.928  1.0
  F  F22  1  0.000  0.427  0.235  1.0
  F  F23  1  0.000  0.396  0.626  1.0
[/CIF]
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The material described by LiFe3(OF3)2 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), one F(3), one F(4), and one F(6) atom to form FeO3F3 octahedra that share  a cornercorner with one Fe(2)O3F3 octahedra, corners with two equivalent Fe(1)O3F3 octahedra,  an edgeedge with one Fe(3)OF5 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 14-22°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(2), one F(2), one F(4), and one F(5) atom to form distorted FeO3F3 octahedra that share  a cornercorner with one Fe(1)O3F3 octahedra,  a cornercorner with one Fe(3)OF5 octahedra, corners with two equivalent Fe(2)O3F3 octahedra, edges with two equivalent Fe(1)O3F3 octahedra, and edges with two equivalent Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 9-35°. In the third Fe site, Fe(3) is bonded to one O(2), one F(1), one F(2), one F(3), and two equivalent F(5) atoms to form FeOF5 octahedra that share  a cornercorner with one Fe(2)O3F3 octahedra, corners with two equivalent Fe(3)OF5 octahedra,  an edgeedge with one Fe(1)O3F3 octahedra, and edges with two equivalent Fe(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form corner-sharing OFe4 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one Fe(3) atom. In the second F site, F(2) is bonded in a linear geometry to one Fe(2) and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(3) atoms. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.850
_cell_length_b   8.585
_cell_length_c   9.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.338
_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
  Li  Li0  1  0.000  0.765  0.418  1.0
  Li  Li1  1  0.500  0.265  0.582  1.0
  Fe  Fe2  1  0.000  0.558  0.762  1.0
  Fe  Fe3  1  0.500  0.731  0.948  1.0
  Fe  Fe4  1  0.000  0.933  0.745  1.0
  Fe  Fe5  1  0.500  0.058  0.238  1.0
  Fe  Fe6  1  0.000  0.231  0.052  1.0
  Fe  Fe7  1  0.500  0.433  0.255  1.0
  O  O8  1  0.500  0.583  0.793  1.0
  O  O9  1  0.000  0.762  0.891  1.0
  O  O10  1  0.000  0.083  0.207  1.0
  O  O11  1  0.500  0.262  0.109  1.0
  F  F12  1  0.500  0.584  0.395  1.0
  F  F13  1  0.500  0.598  0.110  1.0
  F  F14  1  0.000  0.751  0.615  1.0
  F  F15  1  0.500  0.911  0.072  1.0
  F  F16  1  0.500  0.927  0.765  1.0
  F  F17  1  0.500  0.896  0.374  1.0
  F  F18  1  0.000  0.084  0.605  1.0
  F  F19  1  0.000  0.098  0.890  1.0
  F  F20  1  0.500  0.251  0.385  1.0
  F  F21  1  0.000  0.411  0.928  1.0
  F  F22  1  0.000  0.427  0.235  1.0
  F  F23  1  0.000  0.396  0.626  1.0
[/CIF]
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