The material structure described by Li2FeF5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(3), one F(4), and three equivalent F(5) atoms. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate 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 trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fifth F site, F(5) is bonded to one Li(1) and three equivalent Li(2) atoms to form a mixture of distorted corner and edge-sharing FLi4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   7.359
_cell_length_c   9.853
_cell_angle_alpha   69.761
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.282
_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  0.753  0.473  0.257  1.0
  Li  Li1  1  0.747  0.973  0.257  1.0
  Li  Li2  1  0.283  0.389  0.506  1.0
  Li  Li3  1  0.783  0.111  0.494  1.0
  Li  Li4  1  0.217  0.889  0.506  1.0
  Li  Li5  1  0.717  0.611  0.494  1.0
  Li  Li6  1  0.253  0.027  0.743  1.0
  Li  Li7  1  0.247  0.527  0.743  1.0
  Fe  Fe8  1  0.248  0.213  0.148  1.0
  Fe  Fe9  1  0.252  0.713  0.148  1.0
  Fe  Fe10  1  0.748  0.287  0.852  1.0
  Fe  Fe11  1  0.752  0.787  0.852  1.0
  F  F12  1  0.573  0.166  0.046  1.0
  F  F13  1  0.927  0.666  0.046  1.0
  F  F14  1  0.403  0.461  0.144  1.0
  F  F15  1  0.097  0.961  0.144  1.0
  F  F16  1  0.935  0.244  0.239  1.0
  F  F17  1  0.421  0.070  0.321  1.0
  F  F18  1  0.565  0.744  0.239  1.0
  F  F19  1  0.079  0.570  0.321  1.0
  F  F20  1  0.629  0.367  0.445  1.0
  F  F21  1  0.871  0.867  0.445  1.0
  F  F22  1  0.129  0.133  0.555  1.0
  F  F23  1  0.371  0.633  0.555  1.0
  F  F24  1  0.921  0.430  0.679  1.0
  F  F25  1  0.435  0.256  0.761  1.0
  F  F26  1  0.579  0.930  0.679  1.0
  F  F27  1  0.065  0.756  0.761  1.0
  F  F28  1  0.903  0.039  0.856  1.0
  F  F29  1  0.597  0.539  0.856  1.0
  F  F30  1  0.073  0.334  0.954  1.0
  F  F31  1  0.427  0.834  0.954  1.0
[/CIF]
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The material structure described by Li2FeF5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(3), one F(4), and three equivalent F(5) atoms. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate 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 trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fifth F site, F(5) is bonded to one Li(1) and three equivalent Li(2) atoms to form a mixture of distorted corner and edge-sharing FLi4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   7.359
_cell_length_c   9.853
_cell_angle_alpha   69.761
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.282
_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  0.753  0.473  0.257  1.0
  Li  Li1  1  0.747  0.973  0.257  1.0
  Li  Li2  1  0.283  0.389  0.506  1.0
  Li  Li3  1  0.783  0.111  0.494  1.0
  Li  Li4  1  0.217  0.889  0.506  1.0
  Li  Li5  1  0.717  0.611  0.494  1.0
  Li  Li6  1  0.253  0.027  0.743  1.0
  Li  Li7  1  0.247  0.527  0.743  1.0
  Fe  Fe8  1  0.248  0.213  0.148  1.0
  Fe  Fe9  1  0.252  0.713  0.148  1.0
  Fe  Fe10  1  0.748  0.287  0.852  1.0
  Fe  Fe11  1  0.752  0.787  0.852  1.0
  F  F12  1  0.573  0.166  0.046  1.0
  F  F13  1  0.927  0.666  0.046  1.0
  F  F14  1  0.403  0.461  0.144  1.0
  F  F15  1  0.097  0.961  0.144  1.0
  F  F16  1  0.935  0.244  0.239  1.0
  F  F17  1  0.421  0.070  0.321  1.0
  F  F18  1  0.565  0.744  0.239  1.0
  F  F19  1  0.079  0.570  0.321  1.0
  F  F20  1  0.629  0.367  0.445  1.0
  F  F21  1  0.871  0.867  0.445  1.0
  F  F22  1  0.129  0.133  0.555  1.0
  F  F23  1  0.371  0.633  0.555  1.0
  F  F24  1  0.921  0.430  0.679  1.0
  F  F25  1  0.435  0.256  0.761  1.0
  F  F26  1  0.579  0.930  0.679  1.0
  F  F27  1  0.065  0.756  0.761  1.0
  F  F28  1  0.903  0.039  0.856  1.0
  F  F29  1  0.597  0.539  0.856  1.0
  F  F30  1  0.073  0.334  0.954  1.0
  F  F31  1  0.427  0.834  0.954  1.0
[/CIF]
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