The material described by Li2Cu3F8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc 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(3), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one 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 43-59°. In the second Li site, Li(2) is bonded to one F(2), one F(3), one F(4), and one F(7) atom to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Cu(1)F6 octahedra, corners with three equivalent Cu(2)F6 octahedra, and corners with three equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-69°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Cu(2)F6 octahedra, and edges with two equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the second Cu site, Cu(2) is bonded to one F(2), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the third Cu site, Cu(3) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(3) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cu(1), one Cu(2), and one Cu(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one Cu(3) atom. In the seventh F site, F(7) is bonded to one Li(1), one Li(2), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Li2Cu3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.128
_cell_length_b   6.128
_cell_length_c   9.155
_cell_angle_alpha   89.866
_cell_angle_beta   89.866
_cell_angle_gamma   119.281
_symmetry_Int_Tables_number   1
_cell_volume   299.854
_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  0.336  0.668  0.539  1.0
  Li  Li1  1  0.332  0.668  0.916  1.0
  Li  Li2  1  0.668  0.336  0.039  1.0
  Li  Li3  1  0.668  0.332  0.416  1.0
  Cu  Cu4  1  0.670  0.832  0.250  1.0
  Cu  Cu5  1  0.162  0.330  0.250  1.0
  Cu  Cu6  1  0.838  0.167  0.747  1.0
  Cu  Cu7  1  0.167  0.838  0.247  1.0
  Cu  Cu8  1  0.832  0.670  0.750  1.0
  Cu  Cu9  1  0.330  0.162  0.750  1.0
  F  F10  1  0.663  0.801  0.638  1.0
  F  F11  1  0.458  0.485  0.373  1.0
  F  F12  1  0.520  0.974  0.376  1.0
  F  F13  1  0.330  0.674  0.128  1.0
  F  F14  1  0.993  0.004  0.862  1.0
  F  F15  1  0.146  0.334  0.640  1.0
  F  F16  1  0.029  0.540  0.372  1.0
  F  F17  1  0.857  0.190  0.142  1.0
  F  F18  1  0.190  0.857  0.642  1.0
  F  F19  1  0.974  0.520  0.876  1.0
  F  F20  1  0.540  0.029  0.872  1.0
  F  F21  1  0.674  0.330  0.628  1.0
  F  F22  1  0.004  0.993  0.362  1.0
  F  F23  1  0.801  0.663  0.138  1.0
  F  F24  1  0.485  0.458  0.873  1.0
  F  F25  1  0.334  0.146  0.140  1.0
[/CIF]
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The material described by Li2Cu3F8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc 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(3), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one 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 43-59°. In the second Li site, Li(2) is bonded to one F(2), one F(3), one F(4), and one F(7) atom to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Cu(1)F6 octahedra, corners with three equivalent Cu(2)F6 octahedra, and corners with three equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-69°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Cu(2)F6 octahedra, and edges with two equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the second Cu site, Cu(2) is bonded to one F(2), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the third Cu site, Cu(3) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(3) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cu(1), one Cu(2), and one Cu(3) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(2), and one Cu(3) atom. In the seventh F site, F(7) is bonded to one Li(1), one Li(2), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing FLi2Cu2 trigonal pyramids. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Li2Cu3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.128
_cell_length_b   6.128
_cell_length_c   9.155
_cell_angle_alpha   89.866
_cell_angle_beta   89.866
_cell_angle_gamma   119.281
_symmetry_Int_Tables_number   1
_cell_volume   299.854
_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  0.336  0.668  0.539  1.0
  Li  Li1  1  0.332  0.668  0.916  1.0
  Li  Li2  1  0.668  0.336  0.039  1.0
  Li  Li3  1  0.668  0.332  0.416  1.0
  Cu  Cu4  1  0.670  0.832  0.250  1.0
  Cu  Cu5  1  0.162  0.330  0.250  1.0
  Cu  Cu6  1  0.838  0.167  0.747  1.0
  Cu  Cu7  1  0.167  0.838  0.247  1.0
  Cu  Cu8  1  0.832  0.670  0.750  1.0
  Cu  Cu9  1  0.330  0.162  0.750  1.0
  F  F10  1  0.663  0.801  0.638  1.0
  F  F11  1  0.458  0.485  0.373  1.0
  F  F12  1  0.520  0.974  0.376  1.0
  F  F13  1  0.330  0.674  0.128  1.0
  F  F14  1  0.993  0.004  0.862  1.0
  F  F15  1  0.146  0.334  0.640  1.0
  F  F16  1  0.029  0.540  0.372  1.0
  F  F17  1  0.857  0.190  0.142  1.0
  F  F18  1  0.190  0.857  0.642  1.0
  F  F19  1  0.974  0.520  0.876  1.0
  F  F20  1  0.540  0.029  0.872  1.0
  F  F21  1  0.674  0.330  0.628  1.0
  F  F22  1  0.004  0.993  0.362  1.0
  F  F23  1  0.801  0.663  0.138  1.0
  F  F24  1  0.485  0.458  0.873  1.0
  F  F25  1  0.334  0.146  0.140  1.0
[/CIF]
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