The material described by Li5CuF8 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form LiF6 octahedra that share edges with two equivalent Cu(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share edges with two equivalent Li(2)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2) and four equivalent Li(1) atoms to form FLi5 square pyramids that share  a cornercorner with one F(1)Li5 square pyramid, corners with four equivalent F(2)Li4Cu square pyramids, edges with two equivalent F(2)Li4Cu square pyramids, and edges with two equivalent F(1)Li5 square pyramids. In the second F site, F(2) is bonded to four equivalent Li(1) and one Cu(1) atom to form FLi4Cu square pyramids that share  a cornercorner with one F(2)Li4Cu square pyramid, corners with four equivalent F(1)Li5 square pyramids, edges with two equivalent F(2)Li4Cu square pyramids, and edges with two equivalent F(1)Li5 square pyramids. 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 Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5CuF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.943
_cell_length_b   4.943
_cell_length_c   5.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.130
_symmetry_Int_Tables_number   1
_cell_volume   132.117
_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  0.000  0.500  0.228  1.0
  Li  Li1  1  0.000  0.500  0.772  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.228  1.0
  Li  Li4  1  0.500  0.000  0.772  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.264  0.736  0.000  1.0
  F  F7  1  0.267  0.733  0.500  1.0
  F  F8  1  0.273  0.273  0.261  1.0
  F  F9  1  0.273  0.273  0.739  1.0
  F  F10  1  0.727  0.727  0.261  1.0
  F  F11  1  0.727  0.727  0.739  1.0
  F  F12  1  0.733  0.267  0.500  1.0
  F  F13  1  0.736  0.264  0.000  1.0
[/CIF]
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The material described by Li5CuF8 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form LiF6 octahedra that share edges with two equivalent Cu(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share edges with two equivalent Li(2)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2) and four equivalent Li(1) atoms to form FLi5 square pyramids that share  a cornercorner with one F(1)Li5 square pyramid, corners with four equivalent F(2)Li4Cu square pyramids, edges with two equivalent F(2)Li4Cu square pyramids, and edges with two equivalent F(1)Li5 square pyramids. In the second F site, F(2) is bonded to four equivalent Li(1) and one Cu(1) atom to form FLi4Cu square pyramids that share  a cornercorner with one F(2)Li4Cu square pyramid, corners with four equivalent F(1)Li5 square pyramids, edges with two equivalent F(2)Li4Cu square pyramids, and edges with two equivalent F(1)Li5 square pyramids. 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 Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5CuF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.943
_cell_length_b   4.943
_cell_length_c   5.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.130
_symmetry_Int_Tables_number   1
_cell_volume   132.117
_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  0.000  0.500  0.228  1.0
  Li  Li1  1  0.000  0.500  0.772  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.228  1.0
  Li  Li4  1  0.500  0.000  0.772  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.264  0.736  0.000  1.0
  F  F7  1  0.267  0.733  0.500  1.0
  F  F8  1  0.273  0.273  0.261  1.0
  F  F9  1  0.273  0.273  0.739  1.0
  F  F10  1  0.727  0.727  0.261  1.0
  F  F11  1  0.727  0.727  0.739  1.0
  F  F12  1  0.733  0.267  0.500  1.0
  F  F13  1  0.736  0.264  0.000  1.0
[/CIF]
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