The material structure described by Li4CuF5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. Li(1) is bonded to one F(2) and five equivalent F(1) atoms to form LiF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra, corners with five equivalent Li(1)F6 octahedra, edges with three equivalent Cu(1)F6 octahedra, and edges with nine equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent F sites. In the first F site, F(1) is bonded to five equivalent Li(1) and one Cu(1) atom to form FLi5Cu octahedra that share  a cornercorner with one F(2)Li4Cu2 octahedra, corners with five equivalent F(1)Li5Cu octahedra, edges with three equivalent F(2)Li4Cu2 octahedra, and edges with nine equivalent F(1)Li5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second F site, F(2) is bonded to four equivalent Li(1) and two equivalent Cu(1) atoms to form FLi4Cu2 octahedra that share corners with two equivalent F(2)Li4Cu2 octahedra, corners with four equivalent F(1)Li5Cu octahedra, and edges with twelve equivalent F(1)Li5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.199
_cell_length_b   5.199
_cell_length_c   5.199
_cell_angle_alpha   98.917
_cell_angle_beta   98.917
_cell_angle_gamma   133.630
_symmetry_Int_Tables_number   1
_cell_volume   93.496
_cell_formula_units_Z   1
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  0.807  0.607  0.415  1.0
  Li  Li1  1  0.393  0.807  0.200  1.0
  Li  Li2  1  0.607  0.193  0.800  1.0
  Li  Li3  1  0.193  0.393  0.585  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  F  F5  1  0.882  0.322  0.205  1.0
  F  F6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.678  0.882  0.560  1.0
  F  F8  1  0.322  0.118  0.440  1.0
  F  F9  1  0.118  0.678  0.795  1.0
[/CIF]
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The material structure described by Li4CuF5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. Li(1) is bonded to one F(2) and five equivalent F(1) atoms to form LiF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra, corners with five equivalent Li(1)F6 octahedra, edges with three equivalent Cu(1)F6 octahedra, and edges with nine equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with twelve equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent F sites. In the first F site, F(1) is bonded to five equivalent Li(1) and one Cu(1) atom to form FLi5Cu octahedra that share  a cornercorner with one F(2)Li4Cu2 octahedra, corners with five equivalent F(1)Li5Cu octahedra, edges with three equivalent F(2)Li4Cu2 octahedra, and edges with nine equivalent F(1)Li5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second F site, F(2) is bonded to four equivalent Li(1) and two equivalent Cu(1) atoms to form FLi4Cu2 octahedra that share corners with two equivalent F(2)Li4Cu2 octahedra, corners with four equivalent F(1)Li5Cu octahedra, and edges with twelve equivalent F(1)Li5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.199
_cell_length_b   5.199
_cell_length_c   5.199
_cell_angle_alpha   98.917
_cell_angle_beta   98.917
_cell_angle_gamma   133.630
_symmetry_Int_Tables_number   1
_cell_volume   93.496
_cell_formula_units_Z   1
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  0.807  0.607  0.415  1.0
  Li  Li1  1  0.393  0.807  0.200  1.0
  Li  Li2  1  0.607  0.193  0.800  1.0
  Li  Li3  1  0.193  0.393  0.585  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  F  F5  1  0.882  0.322  0.205  1.0
  F  F6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.678  0.882  0.560  1.0
  F  F8  1  0.322  0.118  0.440  1.0
  F  F9  1  0.118  0.678  0.795  1.0
[/CIF]
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