The material structure described by LiFeF4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(4), and one F(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(5) atoms to form a mixture of corner and face-sharing FeF6 octahedra. In the second Fe site, Fe(2) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(5) atoms to form a mixture of distorted corner and face-sharing FeF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal pyramidal geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.614
_cell_length_b   8.675
_cell_length_c   8.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   659.084
_cell_formula_units_Z   8
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  0.283  0.193  0.970  1.0
  Li  Li1  1  0.283  0.193  0.530  1.0
  Li  Li2  1  0.217  0.693  0.030  1.0
  Li  Li3  1  0.217  0.693  0.470  1.0
  Li  Li4  1  0.783  0.307  0.970  1.0
  Li  Li5  1  0.783  0.307  0.530  1.0
  Li  Li6  1  0.717  0.807  0.470  1.0
  Li  Li7  1  0.717  0.807  0.030  1.0
  Fe  Fe8  1  0.937  0.615  0.750  1.0
  Fe  Fe9  1  0.113  0.994  0.750  1.0
  Fe  Fe10  1  0.387  0.494  0.250  1.0
  Fe  Fe11  1  0.563  0.115  0.250  1.0
  Fe  Fe12  1  0.437  0.885  0.750  1.0
  Fe  Fe13  1  0.613  0.506  0.750  1.0
  Fe  Fe14  1  0.887  0.006  0.250  1.0
  Fe  Fe15  1  0.063  0.385  0.250  1.0
  F  F16  1  0.926  0.869  0.090  1.0
  F  F17  1  0.926  0.869  0.410  1.0
  F  F18  1  0.078  0.591  0.905  1.0
  F  F19  1  0.078  0.591  0.595  1.0
  F  F20  1  0.055  0.153  0.250  1.0
  F  F21  1  0.161  0.603  0.250  1.0
  F  F22  1  0.249  0.866  0.607  1.0
  F  F23  1  0.249  0.866  0.893  1.0
  F  F24  1  0.251  0.366  0.107  1.0
  F  F25  1  0.251  0.366  0.393  1.0
  F  F26  1  0.339  0.103  0.750  1.0
  F  F27  1  0.445  0.653  0.750  1.0
  F  F28  1  0.422  0.091  0.095  1.0
  F  F29  1  0.422  0.091  0.405  1.0
  F  F30  1  0.574  0.369  0.910  1.0
  F  F31  1  0.574  0.369  0.590  1.0
  F  F32  1  0.426  0.631  0.090  1.0
  F  F33  1  0.426  0.631  0.410  1.0
  F  F34  1  0.578  0.909  0.595  1.0
  F  F35  1  0.578  0.909  0.905  1.0
  F  F36  1  0.555  0.347  0.250  1.0
  F  F37  1  0.661  0.897  0.250  1.0
  F  F38  1  0.749  0.634  0.607  1.0
  F  F39  1  0.749  0.634  0.893  1.0
  F  F40  1  0.751  0.134  0.107  1.0
  F  F41  1  0.751  0.134  0.393  1.0
  F  F42  1  0.839  0.397  0.750  1.0
  F  F43  1  0.945  0.847  0.750  1.0
  F  F44  1  0.922  0.409  0.095  1.0
  F  F45  1  0.922  0.409  0.405  1.0
  F  F46  1  0.074  0.131  0.590  1.0
  F  F47  1  0.074  0.131  0.910  1.0
[/CIF]
.
The material structure described by LiFeF4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(4), and one F(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(5) atoms to form a mixture of corner and face-sharing FeF6 octahedra. In the second Fe site, Fe(2) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(5) atoms to form a mixture of distorted corner and face-sharing FeF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal pyramidal geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.614
_cell_length_b   8.675
_cell_length_c   8.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   659.084
_cell_formula_units_Z   8
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  0.283  0.193  0.970  1.0
  Li  Li1  1  0.283  0.193  0.530  1.0
  Li  Li2  1  0.217  0.693  0.030  1.0
  Li  Li3  1  0.217  0.693  0.470  1.0
  Li  Li4  1  0.783  0.307  0.970  1.0
  Li  Li5  1  0.783  0.307  0.530  1.0
  Li  Li6  1  0.717  0.807  0.470  1.0
  Li  Li7  1  0.717  0.807  0.030  1.0
  Fe  Fe8  1  0.937  0.615  0.750  1.0
  Fe  Fe9  1  0.113  0.994  0.750  1.0
  Fe  Fe10  1  0.387  0.494  0.250  1.0
  Fe  Fe11  1  0.563  0.115  0.250  1.0
  Fe  Fe12  1  0.437  0.885  0.750  1.0
  Fe  Fe13  1  0.613  0.506  0.750  1.0
  Fe  Fe14  1  0.887  0.006  0.250  1.0
  Fe  Fe15  1  0.063  0.385  0.250  1.0
  F  F16  1  0.926  0.869  0.090  1.0
  F  F17  1  0.926  0.869  0.410  1.0
  F  F18  1  0.078  0.591  0.905  1.0
  F  F19  1  0.078  0.591  0.595  1.0
  F  F20  1  0.055  0.153  0.250  1.0
  F  F21  1  0.161  0.603  0.250  1.0
  F  F22  1  0.249  0.866  0.607  1.0
  F  F23  1  0.249  0.866  0.893  1.0
  F  F24  1  0.251  0.366  0.107  1.0
  F  F25  1  0.251  0.366  0.393  1.0
  F  F26  1  0.339  0.103  0.750  1.0
  F  F27  1  0.445  0.653  0.750  1.0
  F  F28  1  0.422  0.091  0.095  1.0
  F  F29  1  0.422  0.091  0.405  1.0
  F  F30  1  0.574  0.369  0.910  1.0
  F  F31  1  0.574  0.369  0.590  1.0
  F  F32  1  0.426  0.631  0.090  1.0
  F  F33  1  0.426  0.631  0.410  1.0
  F  F34  1  0.578  0.909  0.595  1.0
  F  F35  1  0.578  0.909  0.905  1.0
  F  F36  1  0.555  0.347  0.250  1.0
  F  F37  1  0.661  0.897  0.250  1.0
  F  F38  1  0.749  0.634  0.607  1.0
  F  F39  1  0.749  0.634  0.893  1.0
  F  F40  1  0.751  0.134  0.107  1.0
  F  F41  1  0.751  0.134  0.393  1.0
  F  F42  1  0.839  0.397  0.750  1.0
  F  F43  1  0.945  0.847  0.750  1.0
  F  F44  1  0.922  0.409  0.095  1.0
  F  F45  1  0.922  0.409  0.405  1.0
  F  F46  1  0.074  0.131  0.590  1.0
  F  F47  1  0.074  0.131  0.910  1.0
[/CIF]
.