The compound described by Li3FeF5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(3), and two equivalent F(4) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form LiF5 trigonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. Fe(1) is bonded to one F(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Li(2)F5 trigonal bipyramids, and  an edgeedge with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.625
_cell_length_b   7.745
_cell_length_c   8.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.527
_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  0.486  0.072  0.271  1.0
  Li  Li1  1  0.486  0.428  0.271  1.0
  Li  Li2  1  0.710  0.250  0.027  1.0
  Li  Li3  1  0.790  0.750  0.527  1.0
  Li  Li4  1  0.014  0.928  0.771  1.0
  Li  Li5  1  0.014  0.572  0.771  1.0
  Li  Li6  1  0.986  0.428  0.229  1.0
  Li  Li7  1  0.986  0.072  0.229  1.0
  Li  Li8  1  0.210  0.250  0.473  1.0
  Li  Li9  1  0.290  0.750  0.973  1.0
  Li  Li10  1  0.514  0.572  0.729  1.0
  Li  Li11  1  0.514  0.928  0.729  1.0
  Fe  Fe12  1  0.771  0.250  0.600  1.0
  Fe  Fe13  1  0.729  0.750  0.100  1.0
  Fe  Fe14  1  0.271  0.250  0.900  1.0
  Fe  Fe15  1  0.229  0.750  0.400  1.0
  F  F16  1  0.491  0.750  0.548  1.0
  F  F17  1  0.590  0.250  0.809  1.0
  F  F18  1  0.570  0.750  0.881  1.0
  F  F19  1  0.725  0.489  0.144  1.0
  F  F20  1  0.725  0.011  0.144  1.0
  F  F21  1  0.775  0.989  0.644  1.0
  F  F22  1  0.775  0.511  0.644  1.0
  F  F23  1  0.930  0.250  0.381  1.0
  F  F24  1  0.910  0.750  0.309  1.0
  F  F25  1  0.009  0.250  0.048  1.0
  F  F26  1  0.991  0.750  0.952  1.0
  F  F27  1  0.090  0.250  0.691  1.0
  F  F28  1  0.070  0.750  0.619  1.0
  F  F29  1  0.225  0.489  0.356  1.0
  F  F30  1  0.225  0.011  0.356  1.0
  F  F31  1  0.275  0.511  0.856  1.0
  F  F32  1  0.275  0.989  0.856  1.0
  F  F33  1  0.430  0.250  0.119  1.0
  F  F34  1  0.410  0.750  0.191  1.0
  F  F35  1  0.509  0.250  0.452  1.0
[/CIF]
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The compound described by Li3FeF5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(3), and two equivalent F(4) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form LiF5 trigonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. Fe(1) is bonded to one F(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with four equivalent Li(2)F5 trigonal bipyramids, and  an edgeedge with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.625
_cell_length_b   7.745
_cell_length_c   8.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.527
_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  0.486  0.072  0.271  1.0
  Li  Li1  1  0.486  0.428  0.271  1.0
  Li  Li2  1  0.710  0.250  0.027  1.0
  Li  Li3  1  0.790  0.750  0.527  1.0
  Li  Li4  1  0.014  0.928  0.771  1.0
  Li  Li5  1  0.014  0.572  0.771  1.0
  Li  Li6  1  0.986  0.428  0.229  1.0
  Li  Li7  1  0.986  0.072  0.229  1.0
  Li  Li8  1  0.210  0.250  0.473  1.0
  Li  Li9  1  0.290  0.750  0.973  1.0
  Li  Li10  1  0.514  0.572  0.729  1.0
  Li  Li11  1  0.514  0.928  0.729  1.0
  Fe  Fe12  1  0.771  0.250  0.600  1.0
  Fe  Fe13  1  0.729  0.750  0.100  1.0
  Fe  Fe14  1  0.271  0.250  0.900  1.0
  Fe  Fe15  1  0.229  0.750  0.400  1.0
  F  F16  1  0.491  0.750  0.548  1.0
  F  F17  1  0.590  0.250  0.809  1.0
  F  F18  1  0.570  0.750  0.881  1.0
  F  F19  1  0.725  0.489  0.144  1.0
  F  F20  1  0.725  0.011  0.144  1.0
  F  F21  1  0.775  0.989  0.644  1.0
  F  F22  1  0.775  0.511  0.644  1.0
  F  F23  1  0.930  0.250  0.381  1.0
  F  F24  1  0.910  0.750  0.309  1.0
  F  F25  1  0.009  0.250  0.048  1.0
  F  F26  1  0.991  0.750  0.952  1.0
  F  F27  1  0.090  0.250  0.691  1.0
  F  F28  1  0.070  0.750  0.619  1.0
  F  F29  1  0.225  0.489  0.356  1.0
  F  F30  1  0.225  0.011  0.356  1.0
  F  F31  1  0.275  0.511  0.856  1.0
  F  F32  1  0.275  0.989  0.856  1.0
  F  F33  1  0.430  0.250  0.119  1.0
  F  F34  1  0.410  0.750  0.191  1.0
  F  F35  1  0.509  0.250  0.452  1.0
[/CIF]
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