The crystal structure described by Li2Cu5F12 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms to form LiF6 octahedra that share corners with eight equivalent Cu(3)F6 octahedra, edges with two equivalent Cu(2)F6 octahedra, and edges with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-51°. In the second Li site, Li(2) is bonded to two equivalent F(3) and two equivalent F(6) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Cu(2)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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(5) atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Cu site, Cu(2) is bonded to one F(1), one F(2), one F(4), one F(6), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with four equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra,  a cornercorner with one Li(2)F4 trigonal pyramid,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Cu site, Cu(3) is bonded to one F(1), one F(2), one F(4), one F(6), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra,  a cornercorner with one Li(2)F4 trigonal pyramid,  an edgeedge with one Cu(1)F6 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-51°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded to one Li(1), one Li(2), and two equivalent Cu(3) atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one Cu(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(2), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu5F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.823
_cell_length_b   7.152
_cell_length_c   10.114
_cell_angle_alpha   45.687
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.678
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.920  0.000  0.750  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.080  0.000  0.250  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.671  0.999  0.000  1.0
  Cu  Cu6  1  0.169  0.473  0.508  1.0
  Cu  Cu7  1  0.169  0.527  0.992  1.0
  Cu  Cu8  1  0.500  0.500  0.000  1.0
  Cu  Cu9  1  0.671  0.001  0.500  1.0
  Cu  Cu10  1  0.329  0.999  0.500  1.0
  Cu  Cu11  1  0.831  0.473  0.008  1.0
  Cu  Cu12  1  0.831  0.527  0.492  1.0
  Cu  Cu13  1  0.329  0.001  1.000  1.0
  F  F14  1  0.331  0.671  0.324  1.0
  F  F15  1  0.663  0.683  0.316  1.0
  F  F16  1  0.997  0.307  0.681  1.0
  F  F17  1  0.167  0.833  0.989  1.0
  F  F18  1  0.500  0.825  0.997  1.0
  F  F19  1  0.833  0.835  0.979  1.0
  F  F20  1  0.833  0.165  0.521  1.0
  F  F21  1  0.500  0.175  0.503  1.0
  F  F22  1  0.167  0.167  0.511  1.0
  F  F23  1  0.997  0.693  0.819  1.0
  F  F24  1  0.663  0.317  0.184  1.0
  F  F25  1  0.331  0.329  0.176  1.0
  F  F26  1  0.337  0.683  0.816  1.0
  F  F27  1  0.669  0.671  0.824  1.0
  F  F28  1  0.003  0.307  0.181  1.0
  F  F29  1  0.833  0.833  0.489  1.0
  F  F30  1  0.500  0.825  0.497  1.0
  F  F31  1  0.167  0.835  0.479  1.0
  F  F32  1  0.167  0.165  0.021  1.0
  F  F33  1  0.500  0.175  0.003  1.0
  F  F34  1  0.833  0.167  0.011  1.0
  F  F35  1  0.003  0.693  0.319  1.0
  F  F36  1  0.337  0.317  0.684  1.0
  F  F37  1  0.669  0.329  0.676  1.0
[/CIF]
.
The crystal structure described by Li2Cu5F12 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(6) atoms to form LiF6 octahedra that share corners with eight equivalent Cu(3)F6 octahedra, edges with two equivalent Cu(2)F6 octahedra, and edges with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-51°. In the second Li site, Li(2) is bonded to two equivalent F(3) and two equivalent F(6) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Cu(2)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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(5) atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Cu site, Cu(2) is bonded to one F(1), one F(2), one F(4), one F(6), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with four equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra,  a cornercorner with one Li(2)F4 trigonal pyramid,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Cu site, Cu(3) is bonded to one F(1), one F(2), one F(4), one F(6), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra,  a cornercorner with one Li(2)F4 trigonal pyramid,  an edgeedge with one Cu(1)F6 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-51°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded to one Li(1), one Li(2), and two equivalent Cu(3) atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one Cu(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(2), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu5F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.823
_cell_length_b   7.152
_cell_length_c   10.114
_cell_angle_alpha   45.687
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.678
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.920  0.000  0.750  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.080  0.000  0.250  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.671  0.999  0.000  1.0
  Cu  Cu6  1  0.169  0.473  0.508  1.0
  Cu  Cu7  1  0.169  0.527  0.992  1.0
  Cu  Cu8  1  0.500  0.500  0.000  1.0
  Cu  Cu9  1  0.671  0.001  0.500  1.0
  Cu  Cu10  1  0.329  0.999  0.500  1.0
  Cu  Cu11  1  0.831  0.473  0.008  1.0
  Cu  Cu12  1  0.831  0.527  0.492  1.0
  Cu  Cu13  1  0.329  0.001  1.000  1.0
  F  F14  1  0.331  0.671  0.324  1.0
  F  F15  1  0.663  0.683  0.316  1.0
  F  F16  1  0.997  0.307  0.681  1.0
  F  F17  1  0.167  0.833  0.989  1.0
  F  F18  1  0.500  0.825  0.997  1.0
  F  F19  1  0.833  0.835  0.979  1.0
  F  F20  1  0.833  0.165  0.521  1.0
  F  F21  1  0.500  0.175  0.503  1.0
  F  F22  1  0.167  0.167  0.511  1.0
  F  F23  1  0.997  0.693  0.819  1.0
  F  F24  1  0.663  0.317  0.184  1.0
  F  F25  1  0.331  0.329  0.176  1.0
  F  F26  1  0.337  0.683  0.816  1.0
  F  F27  1  0.669  0.671  0.824  1.0
  F  F28  1  0.003  0.307  0.181  1.0
  F  F29  1  0.833  0.833  0.489  1.0
  F  F30  1  0.500  0.825  0.497  1.0
  F  F31  1  0.167  0.835  0.479  1.0
  F  F32  1  0.167  0.165  0.021  1.0
  F  F33  1  0.500  0.175  0.003  1.0
  F  F34  1  0.833  0.167  0.011  1.0
  F  F35  1  0.003  0.693  0.319  1.0
  F  F36  1  0.337  0.317  0.684  1.0
  F  F37  1  0.669  0.329  0.676  1.0
[/CIF]
.