The compound described by Li2Cu3F8 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and one F(6) atom to form distorted LiF4 tetrahedra that share corners with three equivalent Cu(1)F5 trigonal bipyramids and  an edgeedge with one Cu(3)F5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one F(3), one F(5), one F(7), and one F(8) atom to form distorted LiF4 tetrahedra that share corners with three equivalent Cu(3)F5 trigonal bipyramids and  an edgeedge with one Cu(1)F5 trigonal bipyramid. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(5), one F(6), and one F(7) atom to form distorted CuF5 trigonal bipyramids that share corners with three equivalent Li(1)F4 tetrahedra, corners with two equivalent Cu(3)F5 trigonal bipyramids,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Cu(3)F5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one F(3), one F(4), one F(5), and one F(6) atom. In the third Cu site, Cu(3) is bonded to one F(2), one F(5), one F(6), one F(7), and one F(8) atom to form distorted CuF5 trigonal bipyramids that share corners with three equivalent Li(2)F4 tetrahedra, corners with two equivalent Cu(1)F5 trigonal bipyramids,  an edgeedge with one Li(1)F4 tetrahedra, and  an edgeedge with one Cu(1)F5 trigonal bipyramid. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(3) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(2) and one Cu(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one Cu(2) atom. In the fifth F site, F(5) is bonded to one Li(2), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of corner and edge-sharing FLiCu3 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of corner and edge-sharing FLiCu3 trigonal pyramids. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one Cu(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Li(2) and one Cu(3) atom. is represented by the CIF file [CIF]
data_Li2Cu3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.630
_cell_length_c   5.682
_cell_angle_alpha   73.976
_cell_angle_beta   74.285
_cell_angle_gamma   65.011
_symmetry_Int_Tables_number   1
_cell_volume   153.451
_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  0.374  0.423  0.815  1.0
  Li  Li1  1  0.585  0.616  0.182  1.0
  Cu  Cu2  1  0.069  0.263  0.432  1.0
  Cu  Cu3  1  0.022  0.976  0.002  1.0
  Cu  Cu4  1  0.724  0.929  0.570  1.0
  F  F5  1  0.309  0.250  0.136  1.0
  F  F6  1  0.321  0.243  0.615  1.0
  F  F7  1  0.224  0.766  0.248  1.0
  F  F8  1  0.245  0.784  0.753  1.0
  F  F9  1  0.805  0.200  0.265  1.0
  F  F10  1  0.797  0.191  0.738  1.0
  F  F11  1  0.763  0.678  0.380  1.0
  F  F12  1  0.763  0.682  0.863  1.0
[/CIF]
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The compound described by Li2Cu3F8 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and one F(6) atom to form distorted LiF4 tetrahedra that share corners with three equivalent Cu(1)F5 trigonal bipyramids and  an edgeedge with one Cu(3)F5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one F(3), one F(5), one F(7), and one F(8) atom to form distorted LiF4 tetrahedra that share corners with three equivalent Cu(3)F5 trigonal bipyramids and  an edgeedge with one Cu(1)F5 trigonal bipyramid. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(5), one F(6), and one F(7) atom to form distorted CuF5 trigonal bipyramids that share corners with three equivalent Li(1)F4 tetrahedra, corners with two equivalent Cu(3)F5 trigonal bipyramids,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Cu(3)F5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one F(3), one F(4), one F(5), and one F(6) atom. In the third Cu site, Cu(3) is bonded to one F(2), one F(5), one F(6), one F(7), and one F(8) atom to form distorted CuF5 trigonal bipyramids that share corners with three equivalent Li(2)F4 tetrahedra, corners with two equivalent Cu(1)F5 trigonal bipyramids,  an edgeedge with one Li(1)F4 tetrahedra, and  an edgeedge with one Cu(1)F5 trigonal bipyramid. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(3) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(2) and one Cu(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one Cu(2) atom. In the fifth F site, F(5) is bonded to one Li(2), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of corner and edge-sharing FLiCu3 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of corner and edge-sharing FLiCu3 trigonal pyramids. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(2), one Cu(1), and one Cu(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Li(2) and one Cu(3) atom. is represented by the CIF file [CIF]
data_Li2Cu3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.630
_cell_length_c   5.682
_cell_angle_alpha   73.976
_cell_angle_beta   74.285
_cell_angle_gamma   65.011
_symmetry_Int_Tables_number   1
_cell_volume   153.451
_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  0.374  0.423  0.815  1.0
  Li  Li1  1  0.585  0.616  0.182  1.0
  Cu  Cu2  1  0.069  0.263  0.432  1.0
  Cu  Cu3  1  0.022  0.976  0.002  1.0
  Cu  Cu4  1  0.724  0.929  0.570  1.0
  F  F5  1  0.309  0.250  0.136  1.0
  F  F6  1  0.321  0.243  0.615  1.0
  F  F7  1  0.224  0.766  0.248  1.0
  F  F8  1  0.245  0.784  0.753  1.0
  F  F9  1  0.805  0.200  0.265  1.0
  F  F10  1  0.797  0.191  0.738  1.0
  F  F11  1  0.763  0.678  0.380  1.0
  F  F12  1  0.763  0.682  0.863  1.0
[/CIF]
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