The material structure described by Li2Cu2F7 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(4) atoms to form distorted LiF5 square pyramids that share corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 55°. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(6) and two equivalent F(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 48°. In the second Cu site, Cu(2) is bonded to one F(1), one F(5), two equivalent F(3), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a water-like geometry to two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.848
_cell_length_b   6.848
_cell_length_c   8.373
_cell_angle_alpha   55.584
_cell_angle_beta   55.584
_cell_angle_gamma   26.371
_symmetry_Int_Tables_number   1
_cell_volume   142.020
_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  0.298  0.298  0.662  1.0
  Li  Li1  1  0.760  0.760  0.106  1.0
  Cu  Cu2  1  0.971  0.971  0.301  1.0
  Cu  Cu3  1  0.523  0.523  0.858  1.0
  F  F4  1  0.688  0.688  0.769  1.0
  F  F5  1  0.358  0.358  0.374  1.0
  F  F6  1  0.993  0.993  0.049  1.0
  F  F7  1  0.918  0.918  0.563  1.0
  F  F8  1  0.345  0.345  0.985  1.0
  F  F9  1  0.591  0.591  0.222  1.0
  F  F10  1  0.052  0.052  0.700  1.0
[/CIF]
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The material structure described by Li2Cu2F7 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(4) atoms to form distorted LiF5 square pyramids that share corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 55°. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(6) and two equivalent F(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), two equivalent F(2), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles are 48°. In the second Cu site, Cu(2) is bonded to one F(1), one F(5), two equivalent F(3), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a water-like geometry to two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.848
_cell_length_b   6.848
_cell_length_c   8.373
_cell_angle_alpha   55.584
_cell_angle_beta   55.584
_cell_angle_gamma   26.371
_symmetry_Int_Tables_number   1
_cell_volume   142.020
_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  0.298  0.298  0.662  1.0
  Li  Li1  1  0.760  0.760  0.106  1.0
  Cu  Cu2  1  0.971  0.971  0.301  1.0
  Cu  Cu3  1  0.523  0.523  0.858  1.0
  F  F4  1  0.688  0.688  0.769  1.0
  F  F5  1  0.358  0.358  0.374  1.0
  F  F6  1  0.993  0.993  0.049  1.0
  F  F7  1  0.918  0.918  0.563  1.0
  F  F8  1  0.345  0.345  0.985  1.0
  F  F9  1  0.591  0.591  0.222  1.0
  F  F10  1  0.052  0.052  0.700  1.0
[/CIF]
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