The material described by LiFeF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one F(3) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one F(4) and two equivalent F(1) atoms. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(2) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one 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 trigonal non-coplanar geometry to one Li(2) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.500
_cell_length_b   7.714
_cell_length_c   11.067
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   640.206
_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  0.750  0.473  0.011  1.0
  Li  Li1  1  0.750  0.023  0.000  1.0
  Li  Li2  1  0.250  0.523  0.500  1.0
  Li  Li3  1  0.250  0.973  0.489  1.0
  Li  Li4  1  0.750  0.027  0.511  1.0
  Li  Li5  1  0.750  0.477  0.500  1.0
  Li  Li6  1  0.250  0.977  1.000  1.0
  Li  Li7  1  0.250  0.527  0.989  1.0
  Fe  Fe8  1  1.000  0.111  0.256  1.0
  Fe  Fe9  1  0.500  0.111  0.256  1.0
  Fe  Fe10  1  0.000  0.611  0.244  1.0
  Fe  Fe11  1  0.500  0.611  0.244  1.0
  Fe  Fe12  1  1.000  0.389  0.756  1.0
  Fe  Fe13  1  0.500  0.389  0.756  1.0
  Fe  Fe14  1  0.500  0.889  0.744  1.0
  Fe  Fe15  1  0.000  0.889  0.744  1.0
  F  F16  1  0.068  0.072  0.095  1.0
  F  F17  1  0.432  0.072  0.095  1.0
  F  F18  1  0.067  0.634  0.079  1.0
  F  F19  1  0.433  0.634  0.079  1.0
  F  F20  1  0.250  0.058  0.323  1.0
  F  F21  1  0.250  0.649  0.309  1.0
  F  F22  1  0.557  0.858  0.265  1.0
  F  F23  1  0.943  0.858  0.265  1.0
  F  F24  1  0.057  0.358  0.235  1.0
  F  F25  1  0.443  0.358  0.235  1.0
  F  F26  1  0.750  0.149  0.191  1.0
  F  F27  1  0.750  0.558  0.177  1.0
  F  F28  1  0.933  0.134  0.421  1.0
  F  F29  1  0.567  0.134  0.421  1.0
  F  F30  1  0.932  0.572  0.405  1.0
  F  F31  1  0.568  0.572  0.405  1.0
  F  F32  1  0.068  0.428  0.595  1.0
  F  F33  1  0.432  0.428  0.595  1.0
  F  F34  1  0.433  0.866  0.579  1.0
  F  F35  1  0.067  0.866  0.579  1.0
  F  F36  1  0.250  0.442  0.823  1.0
  F  F37  1  0.250  0.851  0.809  1.0
  F  F38  1  0.557  0.642  0.765  1.0
  F  F39  1  0.943  0.642  0.765  1.0
  F  F40  1  0.057  0.142  0.735  1.0
  F  F41  1  0.443  0.142  0.735  1.0
  F  F42  1  0.750  0.351  0.691  1.0
  F  F43  1  0.750  0.942  0.677  1.0
  F  F44  1  0.933  0.366  0.921  1.0
  F  F45  1  0.567  0.366  0.921  1.0
  F  F46  1  0.568  0.928  0.905  1.0
  F  F47  1  0.932  0.928  0.905  1.0
[/CIF]
.
The material described by LiFeF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one F(3) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one F(4) and two equivalent F(1) atoms. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(2) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one 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 trigonal non-coplanar geometry to one Li(2) and two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.500
_cell_length_b   7.714
_cell_length_c   11.067
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   640.206
_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  0.750  0.473  0.011  1.0
  Li  Li1  1  0.750  0.023  0.000  1.0
  Li  Li2  1  0.250  0.523  0.500  1.0
  Li  Li3  1  0.250  0.973  0.489  1.0
  Li  Li4  1  0.750  0.027  0.511  1.0
  Li  Li5  1  0.750  0.477  0.500  1.0
  Li  Li6  1  0.250  0.977  1.000  1.0
  Li  Li7  1  0.250  0.527  0.989  1.0
  Fe  Fe8  1  1.000  0.111  0.256  1.0
  Fe  Fe9  1  0.500  0.111  0.256  1.0
  Fe  Fe10  1  0.000  0.611  0.244  1.0
  Fe  Fe11  1  0.500  0.611  0.244  1.0
  Fe  Fe12  1  1.000  0.389  0.756  1.0
  Fe  Fe13  1  0.500  0.389  0.756  1.0
  Fe  Fe14  1  0.500  0.889  0.744  1.0
  Fe  Fe15  1  0.000  0.889  0.744  1.0
  F  F16  1  0.068  0.072  0.095  1.0
  F  F17  1  0.432  0.072  0.095  1.0
  F  F18  1  0.067  0.634  0.079  1.0
  F  F19  1  0.433  0.634  0.079  1.0
  F  F20  1  0.250  0.058  0.323  1.0
  F  F21  1  0.250  0.649  0.309  1.0
  F  F22  1  0.557  0.858  0.265  1.0
  F  F23  1  0.943  0.858  0.265  1.0
  F  F24  1  0.057  0.358  0.235  1.0
  F  F25  1  0.443  0.358  0.235  1.0
  F  F26  1  0.750  0.149  0.191  1.0
  F  F27  1  0.750  0.558  0.177  1.0
  F  F28  1  0.933  0.134  0.421  1.0
  F  F29  1  0.567  0.134  0.421  1.0
  F  F30  1  0.932  0.572  0.405  1.0
  F  F31  1  0.568  0.572  0.405  1.0
  F  F32  1  0.068  0.428  0.595  1.0
  F  F33  1  0.432  0.428  0.595  1.0
  F  F34  1  0.433  0.866  0.579  1.0
  F  F35  1  0.067  0.866  0.579  1.0
  F  F36  1  0.250  0.442  0.823  1.0
  F  F37  1  0.250  0.851  0.809  1.0
  F  F38  1  0.557  0.642  0.765  1.0
  F  F39  1  0.943  0.642  0.765  1.0
  F  F40  1  0.057  0.142  0.735  1.0
  F  F41  1  0.443  0.142  0.735  1.0
  F  F42  1  0.750  0.351  0.691  1.0
  F  F43  1  0.750  0.942  0.677  1.0
  F  F44  1  0.933  0.366  0.921  1.0
  F  F45  1  0.567  0.366  0.921  1.0
  F  F46  1  0.568  0.928  0.905  1.0
  F  F47  1  0.932  0.928  0.905  1.0
[/CIF]
.