The structure described by Li3Cu2F8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(5), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Cu(1)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 10-67°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(4), one F(5), one F(6), one F(7), and one F(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(4), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share  a cornercorner with one Li(2)F5 trigonal bipyramid, edges with two equivalent Cu(2)F6 octahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one F(1), one F(2), one F(3), one F(5), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with four equivalent Li(2)F5 trigonal bipyramids and edges with two equivalent Cu(1)F6 octahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(2), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), 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 Li(1), one Li(2), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Li(3), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Cu(1) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(3), one Cu(1), and one Cu(2) atom. In the eighth F site, F(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Cu2F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.776
_cell_length_c   6.046
_cell_angle_alpha   62.057
_cell_angle_beta   68.023
_cell_angle_gamma   68.043
_symmetry_Int_Tables_number   1
_cell_volume   151.237
_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  0.941  0.936  0.040  1.0
  Li  Li1  1  0.113  0.187  0.485  1.0
  Li  Li2  1  0.907  0.820  0.536  1.0
  Cu  Cu3  1  0.529  0.511  0.240  1.0
  Cu  Cu4  1  0.474  0.496  0.754  1.0
  F  F5  1  0.334  0.342  0.606  1.0
  F  F6  1  0.344  0.338  0.157  1.0
  F  F7  1  0.793  0.215  0.763  1.0
  F  F8  1  0.825  0.196  0.284  1.0
  F  F9  1  0.167  0.800  0.721  1.0
  F  F10  1  0.212  0.802  0.228  1.0
  F  F11  1  0.654  0.669  0.854  1.0
  F  F12  1  0.705  0.688  0.332  1.0
[/CIF]
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The structure described by Li3Cu2F8 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(5), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Cu(1)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 10-67°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(4), one F(5), one F(6), one F(7), and one F(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(4), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share  a cornercorner with one Li(2)F5 trigonal bipyramid, edges with two equivalent Cu(2)F6 octahedra, and  an edgeedge with one Li(2)F5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one F(1), one F(2), one F(3), one F(5), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with four equivalent Li(2)F5 trigonal bipyramids and edges with two equivalent Cu(1)F6 octahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(2), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), 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 Li(1), one Li(2), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Li(3), and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Cu(1) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(3), one Cu(1), and one Cu(2) atom. In the eighth F site, F(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Cu2F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.449
_cell_length_b   5.776
_cell_length_c   6.046
_cell_angle_alpha   62.057
_cell_angle_beta   68.023
_cell_angle_gamma   68.043
_symmetry_Int_Tables_number   1
_cell_volume   151.237
_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  0.941  0.936  0.040  1.0
  Li  Li1  1  0.113  0.187  0.485  1.0
  Li  Li2  1  0.907  0.820  0.536  1.0
  Cu  Cu3  1  0.529  0.511  0.240  1.0
  Cu  Cu4  1  0.474  0.496  0.754  1.0
  F  F5  1  0.334  0.342  0.606  1.0
  F  F6  1  0.344  0.338  0.157  1.0
  F  F7  1  0.793  0.215  0.763  1.0
  F  F8  1  0.825  0.196  0.284  1.0
  F  F9  1  0.167  0.800  0.721  1.0
  F  F10  1  0.212  0.802  0.228  1.0
  F  F11  1  0.654  0.669  0.854  1.0
  F  F12  1  0.705  0.688  0.332  1.0
[/CIF]
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