The material described by Li2FeF5 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   5.328
_cell_length_c   10.087
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.257
_symmetry_Int_Tables_number   1
_cell_volume   194.321
_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  0.134  0.866  0.943  1.0
  Li  Li1  1  0.134  0.866  0.557  1.0
  Li  Li2  1  0.866  0.134  0.057  1.0
  Li  Li3  1  0.866  0.134  0.443  1.0
  Fe  Fe4  1  0.192  0.808  0.250  1.0
  Fe  Fe5  1  0.808  0.192  0.750  1.0
  F  F6  1  0.051  0.949  0.120  1.0
  F  F7  1  0.051  0.949  0.380  1.0
  F  F8  1  0.688  0.312  0.908  1.0
  F  F9  1  0.688  0.312  0.592  1.0
  F  F10  1  0.264  0.736  0.750  1.0
  F  F11  1  0.736  0.264  0.250  1.0
  F  F12  1  0.312  0.688  0.408  1.0
  F  F13  1  0.312  0.688  0.092  1.0
  F  F14  1  0.949  0.051  0.620  1.0
  F  F15  1  0.949  0.051  0.880  1.0
[/CIF]
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The material described by Li2FeF5 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded to three equivalent Li(1) and one Fe(1) atom to form a mixture of edge and corner-sharing FLi3Fe trigonal pyramids. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   5.328
_cell_length_c   10.087
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.257
_symmetry_Int_Tables_number   1
_cell_volume   194.321
_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  0.134  0.866  0.943  1.0
  Li  Li1  1  0.134  0.866  0.557  1.0
  Li  Li2  1  0.866  0.134  0.057  1.0
  Li  Li3  1  0.866  0.134  0.443  1.0
  Fe  Fe4  1  0.192  0.808  0.250  1.0
  Fe  Fe5  1  0.808  0.192  0.750  1.0
  F  F6  1  0.051  0.949  0.120  1.0
  F  F7  1  0.051  0.949  0.380  1.0
  F  F8  1  0.688  0.312  0.908  1.0
  F  F9  1  0.688  0.312  0.592  1.0
  F  F10  1  0.264  0.736  0.750  1.0
  F  F11  1  0.736  0.264  0.250  1.0
  F  F12  1  0.312  0.688  0.408  1.0
  F  F13  1  0.312  0.688  0.092  1.0
  F  F14  1  0.949  0.051  0.620  1.0
  F  F15  1  0.949  0.051  0.880  1.0
[/CIF]
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