The structure described by LiFe2F7 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one F(3), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Fe(1)F5 trigonal bipyramids and corners with two equivalent Fe(2)F5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(5), and one F(7) atom to form FeF5 trigonal bipyramids that share corners with two equivalent Li(1)F4 tetrahedra and corners with three equivalent Fe(2)F5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(4), one F(6), and one F(7) atom to form FeF5 trigonal bipyramids that share corners with two equivalent Li(1)F4 tetrahedra and corners with three equivalent Fe(1)F5 trigonal bipyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Fe(2) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.570
_cell_length_b   8.016
_cell_length_c   10.116
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.859
_cell_formula_units_Z   4
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  0.370  0.614  0.143  1.0
  Li  Li1  1  0.870  0.114  0.357  1.0
  Li  Li2  1  0.130  0.614  0.643  1.0
  Li  Li3  1  0.630  0.114  0.857  1.0
  Fe  Fe4  1  0.954  0.785  0.102  1.0
  Fe  Fe5  1  0.318  0.043  0.119  1.0
  Fe  Fe6  1  0.818  0.543  0.381  1.0
  Fe  Fe7  1  0.454  0.285  0.398  1.0
  Fe  Fe8  1  0.546  0.785  0.602  1.0
  Fe  Fe9  1  0.182  0.043  0.619  1.0
  Fe  Fe10  1  0.682  0.543  0.881  1.0
  Fe  Fe11  1  0.046  0.285  0.898  1.0
  F  F12  1  0.802  0.752  0.955  1.0
  F  F13  1  0.138  0.927  0.017  1.0
  F  F14  1  0.120  0.618  0.120  1.0
  F  F15  1  0.523  0.092  0.029  1.0
  F  F16  1  0.943  0.954  0.228  1.0
  F  F17  1  0.890  0.343  0.306  1.0
  F  F18  1  0.787  0.652  0.213  1.0
  F  F19  1  0.287  0.152  0.287  1.0
  F  F20  1  0.390  0.843  0.194  1.0
  F  F21  1  0.443  0.454  0.272  1.0
  F  F22  1  0.023  0.592  0.471  1.0
  F  F23  1  0.620  0.118  0.380  1.0
  F  F24  1  0.638  0.427  0.483  1.0
  F  F25  1  0.302  0.252  0.545  1.0
  F  F26  1  0.698  0.752  0.455  1.0
  F  F27  1  0.362  0.927  0.517  1.0
  F  F28  1  0.380  0.618  0.620  1.0
  F  F29  1  0.977  0.092  0.529  1.0
  F  F30  1  0.557  0.954  0.728  1.0
  F  F31  1  0.610  0.343  0.806  1.0
  F  F32  1  0.713  0.652  0.713  1.0
  F  F33  1  0.213  0.152  0.787  1.0
  F  F34  1  0.110  0.843  0.694  1.0
  F  F35  1  0.057  0.454  0.772  1.0
  F  F36  1  0.477  0.592  0.971  1.0
  F  F37  1  0.880  0.118  0.880  1.0
  F  F38  1  0.862  0.427  0.983  1.0
  F  F39  1  0.198  0.252  0.045  1.0
[/CIF]
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The structure described by LiFe2F7 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one F(3), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Fe(1)F5 trigonal bipyramids and corners with two equivalent Fe(2)F5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(5), and one F(7) atom to form FeF5 trigonal bipyramids that share corners with two equivalent Li(1)F4 tetrahedra and corners with three equivalent Fe(2)F5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(4), one F(6), and one F(7) atom to form FeF5 trigonal bipyramids that share corners with two equivalent Li(1)F4 tetrahedra and corners with three equivalent Fe(1)F5 trigonal bipyramids. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Fe(2) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.570
_cell_length_b   8.016
_cell_length_c   10.116
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.859
_cell_formula_units_Z   4
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  0.370  0.614  0.143  1.0
  Li  Li1  1  0.870  0.114  0.357  1.0
  Li  Li2  1  0.130  0.614  0.643  1.0
  Li  Li3  1  0.630  0.114  0.857  1.0
  Fe  Fe4  1  0.954  0.785  0.102  1.0
  Fe  Fe5  1  0.318  0.043  0.119  1.0
  Fe  Fe6  1  0.818  0.543  0.381  1.0
  Fe  Fe7  1  0.454  0.285  0.398  1.0
  Fe  Fe8  1  0.546  0.785  0.602  1.0
  Fe  Fe9  1  0.182  0.043  0.619  1.0
  Fe  Fe10  1  0.682  0.543  0.881  1.0
  Fe  Fe11  1  0.046  0.285  0.898  1.0
  F  F12  1  0.802  0.752  0.955  1.0
  F  F13  1  0.138  0.927  0.017  1.0
  F  F14  1  0.120  0.618  0.120  1.0
  F  F15  1  0.523  0.092  0.029  1.0
  F  F16  1  0.943  0.954  0.228  1.0
  F  F17  1  0.890  0.343  0.306  1.0
  F  F18  1  0.787  0.652  0.213  1.0
  F  F19  1  0.287  0.152  0.287  1.0
  F  F20  1  0.390  0.843  0.194  1.0
  F  F21  1  0.443  0.454  0.272  1.0
  F  F22  1  0.023  0.592  0.471  1.0
  F  F23  1  0.620  0.118  0.380  1.0
  F  F24  1  0.638  0.427  0.483  1.0
  F  F25  1  0.302  0.252  0.545  1.0
  F  F26  1  0.698  0.752  0.455  1.0
  F  F27  1  0.362  0.927  0.517  1.0
  F  F28  1  0.380  0.618  0.620  1.0
  F  F29  1  0.977  0.092  0.529  1.0
  F  F30  1  0.557  0.954  0.728  1.0
  F  F31  1  0.610  0.343  0.806  1.0
  F  F32  1  0.713  0.652  0.713  1.0
  F  F33  1  0.213  0.152  0.787  1.0
  F  F34  1  0.110  0.843  0.694  1.0
  F  F35  1  0.057  0.454  0.772  1.0
  F  F36  1  0.477  0.592  0.971  1.0
  F  F37  1  0.880  0.118  0.880  1.0
  F  F38  1  0.862  0.427  0.983  1.0
  F  F39  1  0.198  0.252  0.045  1.0
[/CIF]
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