The material structure described by Li3Fe2(OF)3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), and three equivalent F(2) atoms to form distorted LiOF4 tetrahedra that share corners with three equivalent Li(3)F4 tetrahedra, corners with six equivalent Li(1)OF4 tetrahedra, and edges with three equivalent Fe(2)O4F trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(2) and three equivalent F(3) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)F4 tetrahedra, and corners with six equivalent Li(2)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the third Li site, Li(3) is bonded to one F(3) and three equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Li(1)OF4 tetrahedra, and corners with six equivalent Li(3)F4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Fe(2)O4F trigonal bipyramids, and edges with six equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(3), three equivalent O(1), and one F(2) atom to form FeO4F trigonal bipyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(2)O4F trigonal bipyramids, and edges with three equivalent Li(1)OF4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(2) atoms to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one F(1)Li4 tetrahedra, corners with three equivalent O(3)Fe4 trigonal pyramids, corners with six equivalent O(1)LiFe3 trigonal pyramids, and edges with three equivalent F(2)Li3Fe tetrahedra. In the second O site, O(2) is bonded to one Li(2) and three equivalent Fe(1) atoms to form OLiFe3 tetrahedra that share corners with three equivalent F(3)Li4 tetrahedra, corners with six equivalent O(2)LiFe3 tetrahedra, corners with three equivalent O(3)Fe4 trigonal pyramids, and edges with three equivalent O(3)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(2) and three equivalent Fe(1) atoms to form distorted OFe4 trigonal pyramids that share  a cornercorner with one F(2)Li3Fe tetrahedra, corners with three equivalent O(2)LiFe3 tetrahedra, corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with six equivalent O(3)Fe4 trigonal pyramids, and edges with three equivalent O(2)LiFe3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Li(3) atoms to form FLi4 tetrahedra that share corners with three equivalent F(2)Li3Fe tetrahedra, corners with three equivalent F(3)Li4 tetrahedra, corners with six equivalent F(1)Li4 tetrahedra, and  a cornercorner with one O(1)LiFe3 trigonal pyramid. In the second F site, F(2) is bonded to three equivalent Li(1) and one Fe(2) atom to form FLi3Fe tetrahedra that share corners with three equivalent F(1)Li4 tetrahedra, corners with six equivalent F(2)Li3Fe tetrahedra,  a cornercorner with one O(3)Fe4 trigonal pyramid, and edges with three equivalent O(1)LiFe3 trigonal pyramids. In the third F site, F(3) is bonded to one Li(3) and three equivalent Li(2) atoms to form FLi4 tetrahedra that share corners with three equivalent O(2)LiFe3 tetrahedra, corners with three equivalent F(1)Li4 tetrahedra, and corners with six equivalent F(3)Li4 tetrahedra. is represented by the CIF card [CIF]
data_Li3Fe2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.771
_cell_length_b   13.771
_cell_length_c   13.771
_cell_angle_alpha   13.448
_cell_angle_beta   13.448
_cell_angle_gamma   13.448
_symmetry_Int_Tables_number   1
_cell_volume   122.877
_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  0.856  0.856  0.856  1.0
  Li  Li1  1  0.734  0.734  0.734  1.0
  Li  Li2  1  0.129  0.129  0.129  1.0
  Fe  Fe3  1  0.997  0.997  0.997  1.0
  Fe  Fe4  1  0.256  0.256  0.256  1.0
  O  O5  1  0.915  0.915  0.915  1.0
  O  O6  1  0.685  0.685  0.685  1.0
  O  O7  1  0.303  0.303  0.303  1.0
  F  F8  1  0.810  0.810  0.810  1.0
  F  F9  1  0.202  0.202  0.202  1.0
  F  F10  1  0.081  0.081  0.081  1.0
[/CIF]
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The material structure described by Li3Fe2(OF)3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), and three equivalent F(2) atoms to form distorted LiOF4 tetrahedra that share corners with three equivalent Li(3)F4 tetrahedra, corners with six equivalent Li(1)OF4 tetrahedra, and edges with three equivalent Fe(2)O4F trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(2) and three equivalent F(3) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)F4 tetrahedra, and corners with six equivalent Li(2)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the third Li site, Li(3) is bonded to one F(3) and three equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Li(1)OF4 tetrahedra, and corners with six equivalent Li(3)F4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Fe(2)O4F trigonal bipyramids, and edges with six equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(3), three equivalent O(1), and one F(2) atom to form FeO4F trigonal bipyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(2)O4F trigonal bipyramids, and edges with three equivalent Li(1)OF4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(2) atoms to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one F(1)Li4 tetrahedra, corners with three equivalent O(3)Fe4 trigonal pyramids, corners with six equivalent O(1)LiFe3 trigonal pyramids, and edges with three equivalent F(2)Li3Fe tetrahedra. In the second O site, O(2) is bonded to one Li(2) and three equivalent Fe(1) atoms to form OLiFe3 tetrahedra that share corners with three equivalent F(3)Li4 tetrahedra, corners with six equivalent O(2)LiFe3 tetrahedra, corners with three equivalent O(3)Fe4 trigonal pyramids, and edges with three equivalent O(3)Fe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(2) and three equivalent Fe(1) atoms to form distorted OFe4 trigonal pyramids that share  a cornercorner with one F(2)Li3Fe tetrahedra, corners with three equivalent O(2)LiFe3 tetrahedra, corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with six equivalent O(3)Fe4 trigonal pyramids, and edges with three equivalent O(2)LiFe3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Li(3) atoms to form FLi4 tetrahedra that share corners with three equivalent F(2)Li3Fe tetrahedra, corners with three equivalent F(3)Li4 tetrahedra, corners with six equivalent F(1)Li4 tetrahedra, and  a cornercorner with one O(1)LiFe3 trigonal pyramid. In the second F site, F(2) is bonded to three equivalent Li(1) and one Fe(2) atom to form FLi3Fe tetrahedra that share corners with three equivalent F(1)Li4 tetrahedra, corners with six equivalent F(2)Li3Fe tetrahedra,  a cornercorner with one O(3)Fe4 trigonal pyramid, and edges with three equivalent O(1)LiFe3 trigonal pyramids. In the third F site, F(3) is bonded to one Li(3) and three equivalent Li(2) atoms to form FLi4 tetrahedra that share corners with three equivalent O(2)LiFe3 tetrahedra, corners with three equivalent F(1)Li4 tetrahedra, and corners with six equivalent F(3)Li4 tetrahedra. is represented by the CIF card [CIF]
data_Li3Fe2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.771
_cell_length_b   13.771
_cell_length_c   13.771
_cell_angle_alpha   13.448
_cell_angle_beta   13.448
_cell_angle_gamma   13.448
_symmetry_Int_Tables_number   1
_cell_volume   122.877
_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  0.856  0.856  0.856  1.0
  Li  Li1  1  0.734  0.734  0.734  1.0
  Li  Li2  1  0.129  0.129  0.129  1.0
  Fe  Fe3  1  0.997  0.997  0.997  1.0
  Fe  Fe4  1  0.256  0.256  0.256  1.0
  O  O5  1  0.915  0.915  0.915  1.0
  O  O6  1  0.685  0.685  0.685  1.0
  O  O7  1  0.303  0.303  0.303  1.0
  F  F8  1  0.810  0.810  0.810  1.0
  F  F9  1  0.202  0.202  0.202  1.0
  F  F10  1  0.081  0.081  0.081  1.0
[/CIF]
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