The crystal structure described by Li2Cu3F8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(4), two equivalent F(1), and two equivalent F(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form edge-sharing CuF6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing CuF6 octahedra. In the third Cu site, Cu(3) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form edge-sharing CuF6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded to two equivalent Li(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing FLi2Cu2 tetrahedra. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.825
_cell_length_b   6.025
_cell_length_c   6.028
_cell_angle_alpha   61.817
_cell_angle_beta   63.981
_cell_angle_gamma   61.412
_symmetry_Int_Tables_number   1
_cell_volume   157.453
_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  0.576  0.127  0.135  1.0
  Li  Li1  1  0.424  0.873  0.865  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  F  F5  1  0.246  0.139  0.058  1.0
  F  F6  1  0.778  0.443  0.871  1.0
  F  F7  1  0.789  0.382  0.438  1.0
  F  F8  1  0.762  0.950  0.405  1.0
  F  F9  1  0.238  0.050  0.595  1.0
  F  F10  1  0.211  0.618  0.562  1.0
  F  F11  1  0.222  0.557  0.129  1.0
  F  F12  1  0.754  0.861  0.942  1.0
[/CIF]
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The crystal structure described by Li2Cu3F8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(4), two equivalent F(1), and two equivalent F(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form edge-sharing CuF6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing CuF6 octahedra. In the third Cu site, Cu(3) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form edge-sharing CuF6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded to two equivalent Li(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge and corner-sharing FLi2Cu2 tetrahedra. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.825
_cell_length_b   6.025
_cell_length_c   6.028
_cell_angle_alpha   61.817
_cell_angle_beta   63.981
_cell_angle_gamma   61.412
_symmetry_Int_Tables_number   1
_cell_volume   157.453
_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  0.576  0.127  0.135  1.0
  Li  Li1  1  0.424  0.873  0.865  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  F  F5  1  0.246  0.139  0.058  1.0
  F  F6  1  0.778  0.443  0.871  1.0
  F  F7  1  0.789  0.382  0.438  1.0
  F  F8  1  0.762  0.950  0.405  1.0
  F  F9  1  0.238  0.050  0.595  1.0
  F  F10  1  0.211  0.618  0.562  1.0
  F  F11  1  0.222  0.557  0.129  1.0
  F  F12  1  0.754  0.861  0.942  1.0
[/CIF]
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