The material structure described by Li2CuF5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one F(1), one F(2), and one F(4) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one F(2), one F(3), one F(4), and one F(5) atom. Cu(1) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are five 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 distorted bent 120 degrees geometry to one Li(1), one Li(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(2) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.470
_cell_length_b   6.322
_cell_length_c   7.493
_cell_angle_alpha   73.450
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   430.025
_cell_formula_units_Z   4
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  0.740  0.895  0.539  1.0
  Li  Li1  1  0.322  0.623  0.974  1.0
  Li  Li2  1  0.760  0.895  0.039  1.0
  Li  Li3  1  0.178  0.623  0.474  1.0
  Li  Li4  1  0.822  0.377  0.526  1.0
  Li  Li5  1  0.240  0.105  0.961  1.0
  Li  Li6  1  0.678  0.377  0.026  1.0
  Li  Li7  1  0.260  0.105  0.461  1.0
  Cu  Cu8  1  0.991  0.657  0.778  1.0
  Cu  Cu9  1  0.509  0.657  0.278  1.0
  Cu  Cu10  1  0.491  0.343  0.722  1.0
  Cu  Cu11  1  0.009  0.343  0.222  1.0
  F  F12  1  0.885  0.859  0.846  1.0
  F  F13  1  0.152  0.865  0.558  1.0
  F  F14  1  0.118  0.657  0.958  1.0
  F  F15  1  0.615  0.859  0.346  1.0
  F  F16  1  0.348  0.865  0.058  1.0
  F  F17  1  0.850  0.632  0.620  1.0
  F  F18  1  0.583  0.559  0.788  1.0
  F  F19  1  0.382  0.657  0.458  1.0
  F  F20  1  0.083  0.441  0.712  1.0
  F  F21  1  0.650  0.632  0.120  1.0
  F  F22  1  0.350  0.368  0.880  1.0
  F  F23  1  0.917  0.559  0.288  1.0
  F  F24  1  0.618  0.343  0.542  1.0
  F  F25  1  0.417  0.441  0.212  1.0
  F  F26  1  0.150  0.368  0.380  1.0
  F  F27  1  0.652  0.135  0.942  1.0
  F  F28  1  0.385  0.141  0.654  1.0
  F  F29  1  0.882  0.343  0.042  1.0
  F  F30  1  0.848  0.135  0.442  1.0
  F  F31  1  0.115  0.141  0.154  1.0
[/CIF]
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The material structure described by Li2CuF5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one F(1), one F(2), and one F(4) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one F(2), one F(3), one F(4), and one F(5) atom. Cu(1) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are five 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 distorted bent 120 degrees geometry to one Li(1), one Li(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(2) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.470
_cell_length_b   6.322
_cell_length_c   7.493
_cell_angle_alpha   73.450
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   430.025
_cell_formula_units_Z   4
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  0.740  0.895  0.539  1.0
  Li  Li1  1  0.322  0.623  0.974  1.0
  Li  Li2  1  0.760  0.895  0.039  1.0
  Li  Li3  1  0.178  0.623  0.474  1.0
  Li  Li4  1  0.822  0.377  0.526  1.0
  Li  Li5  1  0.240  0.105  0.961  1.0
  Li  Li6  1  0.678  0.377  0.026  1.0
  Li  Li7  1  0.260  0.105  0.461  1.0
  Cu  Cu8  1  0.991  0.657  0.778  1.0
  Cu  Cu9  1  0.509  0.657  0.278  1.0
  Cu  Cu10  1  0.491  0.343  0.722  1.0
  Cu  Cu11  1  0.009  0.343  0.222  1.0
  F  F12  1  0.885  0.859  0.846  1.0
  F  F13  1  0.152  0.865  0.558  1.0
  F  F14  1  0.118  0.657  0.958  1.0
  F  F15  1  0.615  0.859  0.346  1.0
  F  F16  1  0.348  0.865  0.058  1.0
  F  F17  1  0.850  0.632  0.620  1.0
  F  F18  1  0.583  0.559  0.788  1.0
  F  F19  1  0.382  0.657  0.458  1.0
  F  F20  1  0.083  0.441  0.712  1.0
  F  F21  1  0.650  0.632  0.120  1.0
  F  F22  1  0.350  0.368  0.880  1.0
  F  F23  1  0.917  0.559  0.288  1.0
  F  F24  1  0.618  0.343  0.542  1.0
  F  F25  1  0.417  0.441  0.212  1.0
  F  F26  1  0.150  0.368  0.380  1.0
  F  F27  1  0.652  0.135  0.942  1.0
  F  F28  1  0.385  0.141  0.654  1.0
  F  F29  1  0.882  0.343  0.042  1.0
  F  F30  1  0.848  0.135  0.442  1.0
  F  F31  1  0.115  0.141  0.154  1.0
[/CIF]
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