The crystal structure described by LiFe2F7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), one F(5), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. In the second Fe site, Fe(2) is bonded to one F(4), one F(5), two equivalent F(6), and two equivalent F(7) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_LiFe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.936
_cell_length_b   7.262
_cell_length_c   12.500
_cell_angle_alpha   85.605
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   446.711
_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  0.248  0.181  0.085  1.0
  Li  Li1  1  0.252  0.681  0.085  1.0
  Li  Li2  1  0.748  0.319  0.915  1.0
  Li  Li3  1  0.752  0.819  0.915  1.0
  Fe  Fe4  1  0.755  0.365  0.179  1.0
  Fe  Fe5  1  0.745  0.865  0.179  1.0
  Fe  Fe6  1  0.250  0.281  0.393  1.0
  Fe  Fe7  1  0.250  0.781  0.393  1.0
  Fe  Fe8  1  0.750  0.219  0.607  1.0
  Fe  Fe9  1  0.750  0.719  0.607  1.0
  Fe  Fe10  1  0.255  0.135  0.821  1.0
  Fe  Fe11  1  0.245  0.635  0.821  1.0
  F  F12  1  0.077  0.443  0.112  1.0
  F  F13  1  0.578  0.315  0.051  1.0
  F  F14  1  0.913  0.108  0.177  1.0
  F  F15  1  0.423  0.943  0.112  1.0
  F  F16  1  0.922  0.815  0.051  1.0
  F  F17  1  0.587  0.608  0.177  1.0
  F  F18  1  0.927  0.373  0.319  1.0
  F  F19  1  0.433  0.254  0.256  1.0
  F  F20  1  0.573  0.873  0.319  1.0
  F  F21  1  0.067  0.754  0.256  1.0
  F  F22  1  0.386  0.531  0.391  1.0
  F  F23  1  0.114  0.031  0.391  1.0
  F  F24  1  0.566  0.192  0.472  1.0
  F  F25  1  0.066  0.308  0.528  1.0
  F  F26  1  0.934  0.692  0.472  1.0
  F  F27  1  0.434  0.808  0.528  1.0
  F  F28  1  0.886  0.969  0.609  1.0
  F  F29  1  0.614  0.469  0.609  1.0
  F  F30  1  0.933  0.246  0.744  1.0
  F  F31  1  0.427  0.127  0.681  1.0
  F  F32  1  0.567  0.746  0.744  1.0
  F  F33  1  0.073  0.627  0.681  1.0
  F  F34  1  0.413  0.392  0.823  1.0
  F  F35  1  0.078  0.185  0.949  1.0
  F  F36  1  0.577  0.057  0.888  1.0
  F  F37  1  0.087  0.892  0.823  1.0
  F  F38  1  0.422  0.685  0.949  1.0
  F  F39  1  0.923  0.557  0.888  1.0
[/CIF]
.
The crystal structure described by LiFe2F7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), one F(5), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. In the second Fe site, Fe(2) is bonded to one F(4), one F(5), two equivalent F(6), and two equivalent F(7) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_LiFe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.936
_cell_length_b   7.262
_cell_length_c   12.500
_cell_angle_alpha   85.605
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   446.711
_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  0.248  0.181  0.085  1.0
  Li  Li1  1  0.252  0.681  0.085  1.0
  Li  Li2  1  0.748  0.319  0.915  1.0
  Li  Li3  1  0.752  0.819  0.915  1.0
  Fe  Fe4  1  0.755  0.365  0.179  1.0
  Fe  Fe5  1  0.745  0.865  0.179  1.0
  Fe  Fe6  1  0.250  0.281  0.393  1.0
  Fe  Fe7  1  0.250  0.781  0.393  1.0
  Fe  Fe8  1  0.750  0.219  0.607  1.0
  Fe  Fe9  1  0.750  0.719  0.607  1.0
  Fe  Fe10  1  0.255  0.135  0.821  1.0
  Fe  Fe11  1  0.245  0.635  0.821  1.0
  F  F12  1  0.077  0.443  0.112  1.0
  F  F13  1  0.578  0.315  0.051  1.0
  F  F14  1  0.913  0.108  0.177  1.0
  F  F15  1  0.423  0.943  0.112  1.0
  F  F16  1  0.922  0.815  0.051  1.0
  F  F17  1  0.587  0.608  0.177  1.0
  F  F18  1  0.927  0.373  0.319  1.0
  F  F19  1  0.433  0.254  0.256  1.0
  F  F20  1  0.573  0.873  0.319  1.0
  F  F21  1  0.067  0.754  0.256  1.0
  F  F22  1  0.386  0.531  0.391  1.0
  F  F23  1  0.114  0.031  0.391  1.0
  F  F24  1  0.566  0.192  0.472  1.0
  F  F25  1  0.066  0.308  0.528  1.0
  F  F26  1  0.934  0.692  0.472  1.0
  F  F27  1  0.434  0.808  0.528  1.0
  F  F28  1  0.886  0.969  0.609  1.0
  F  F29  1  0.614  0.469  0.609  1.0
  F  F30  1  0.933  0.246  0.744  1.0
  F  F31  1  0.427  0.127  0.681  1.0
  F  F32  1  0.567  0.746  0.744  1.0
  F  F33  1  0.073  0.627  0.681  1.0
  F  F34  1  0.413  0.392  0.823  1.0
  F  F35  1  0.078  0.185  0.949  1.0
  F  F36  1  0.577  0.057  0.888  1.0
  F  F37  1  0.087  0.892  0.823  1.0
  F  F38  1  0.422  0.685  0.949  1.0
  F  F39  1  0.923  0.557  0.888  1.0
[/CIF]
.