The material described by LiFe2F5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(4), one F(5), one F(6), and one F(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(10), one F(2), one F(6), one F(8), and one F(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted linear geometry to one F(10) and one F(7) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one F(1), one F(2), one F(8), and one F(9) atom. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one F(10), one F(2), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one F(1), one F(4), one F(5), and one F(7) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(2) and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Fe(3) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to one Li(1) and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted L-shaped geometry to one Li(1) and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one Li(1) and one Li(2) atom. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a 2-coordinate geometry to one Li(2) and one Fe(2) atom. In the ninth F site, F(9) is bonded in a 2-coordinate geometry to one Li(2) and one Fe(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(1), and one Fe(3) atom. is represented by the CIF file [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.963
_cell_length_c   7.578
_cell_angle_alpha   109.994
_cell_angle_beta   90.163
_cell_angle_gamma   116.050
_symmetry_Int_Tables_number   1
_cell_volume   200.074
_cell_formula_units_Z   2
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  0.435  0.546  0.958  1.0
  Li  Li1  1  0.585  0.054  0.465  1.0
  Fe  Fe2  1  0.810  0.006  0.126  1.0
  Fe  Fe3  1  0.813  0.507  0.627  1.0
  Fe  Fe4  1  0.178  0.490  0.379  1.0
  Fe  Fe5  1  0.185  0.987  0.880  1.0
  F  F6  1  0.168  0.725  0.768  1.0
  F  F7  1  0.527  0.702  0.541  1.0
  F  F8  1  0.981  0.738  0.368  1.0
  F  F9  1  0.205  0.201  0.039  1.0
  F  F10  1  0.616  0.244  0.869  1.0
  F  F11  1  0.376  0.738  0.135  1.0
  F  F12  1  0.796  0.789  0.972  1.0
  F  F13  1  0.988  0.236  0.634  1.0
  F  F14  1  0.458  0.288  0.474  1.0
  F  F15  1  0.820  0.229  0.266  1.0
[/CIF]
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The material described by LiFe2F5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(4), one F(5), one F(6), and one F(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(10), one F(2), one F(6), one F(8), and one F(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted linear geometry to one F(10) and one F(7) atom. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one F(1), one F(2), one F(8), and one F(9) atom. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one F(10), one F(2), and one F(3) atom. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one F(1), one F(4), one F(5), and one F(7) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Fe(2) and one Fe(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Fe(3) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to one Li(1) and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted L-shaped geometry to one Li(1) and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one Li(1) and one Li(2) atom. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Li(1), one Fe(1), and one Fe(4) atom. In the eighth F site, F(8) is bonded in a 2-coordinate geometry to one Li(2) and one Fe(2) atom. In the ninth F site, F(9) is bonded in a 2-coordinate geometry to one Li(2) and one Fe(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(1), and one Fe(3) atom. is represented by the CIF file [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.963
_cell_length_c   7.578
_cell_angle_alpha   109.994
_cell_angle_beta   90.163
_cell_angle_gamma   116.050
_symmetry_Int_Tables_number   1
_cell_volume   200.074
_cell_formula_units_Z   2
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  0.435  0.546  0.958  1.0
  Li  Li1  1  0.585  0.054  0.465  1.0
  Fe  Fe2  1  0.810  0.006  0.126  1.0
  Fe  Fe3  1  0.813  0.507  0.627  1.0
  Fe  Fe4  1  0.178  0.490  0.379  1.0
  Fe  Fe5  1  0.185  0.987  0.880  1.0
  F  F6  1  0.168  0.725  0.768  1.0
  F  F7  1  0.527  0.702  0.541  1.0
  F  F8  1  0.981  0.738  0.368  1.0
  F  F9  1  0.205  0.201  0.039  1.0
  F  F10  1  0.616  0.244  0.869  1.0
  F  F11  1  0.376  0.738  0.135  1.0
  F  F12  1  0.796  0.789  0.972  1.0
  F  F13  1  0.988  0.236  0.634  1.0
  F  F14  1  0.458  0.288  0.474  1.0
  F  F15  1  0.820  0.229  0.266  1.0
[/CIF]
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