The material described by LiCu5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded to two equivalent F(4) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with eight equivalent Cu(2)F6 octahedra and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with four equivalent Cu(2)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Cu site, Cu(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and  an edgeedge with one Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the third Cu site, Cu(3) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Cu(3) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_LiCu5F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.747
_cell_length_b   4.747
_cell_length_c   8.827
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.665
_symmetry_Int_Tables_number   1
_cell_volume   198.885
_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  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.328  1.0
  Cu  Cu2  1  0.000  0.000  0.672  1.0
  Cu  Cu3  1  0.500  0.500  0.164  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.836  1.0
  F  F6  1  0.187  0.187  0.500  1.0
  F  F7  1  0.194  0.194  0.172  1.0
  F  F8  1  0.194  0.194  0.828  1.0
  F  F9  1  0.688  0.312  0.334  1.0
  F  F10  1  0.688  0.312  0.666  1.0
  F  F11  1  0.688  0.312  0.000  1.0
  F  F12  1  0.312  0.688  0.000  1.0
  F  F13  1  0.312  0.688  0.334  1.0
  F  F14  1  0.312  0.688  0.666  1.0
  F  F15  1  0.806  0.806  0.172  1.0
  F  F16  1  0.806  0.806  0.828  1.0
  F  F17  1  0.813  0.813  0.500  1.0
[/CIF]
.
The material described by LiCu5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded to two equivalent F(4) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with eight equivalent Cu(2)F6 octahedra and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with four equivalent Cu(2)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Cu site, Cu(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and  an edgeedge with one Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the third Cu site, Cu(3) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Cu(3) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_LiCu5F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.747
_cell_length_b   4.747
_cell_length_c   8.827
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.665
_symmetry_Int_Tables_number   1
_cell_volume   198.885
_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  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.328  1.0
  Cu  Cu2  1  0.000  0.000  0.672  1.0
  Cu  Cu3  1  0.500  0.500  0.164  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.836  1.0
  F  F6  1  0.187  0.187  0.500  1.0
  F  F7  1  0.194  0.194  0.172  1.0
  F  F8  1  0.194  0.194  0.828  1.0
  F  F9  1  0.688  0.312  0.334  1.0
  F  F10  1  0.688  0.312  0.666  1.0
  F  F11  1  0.688  0.312  0.000  1.0
  F  F12  1  0.312  0.688  0.000  1.0
  F  F13  1  0.312  0.688  0.334  1.0
  F  F14  1  0.312  0.688  0.666  1.0
  F  F15  1  0.806  0.806  0.172  1.0
  F  F16  1  0.806  0.806  0.828  1.0
  F  F17  1  0.813  0.813  0.500  1.0
[/CIF]
.