The compound described by Li2Cu3F7 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with two equivalent Li(1)F4 tetrahedra and corners with four equivalent Cu(2)F5 trigonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent F(2) atoms. In the second Cu site, Cu(2) is bonded to one F(4), two equivalent F(1), and two equivalent F(3) atoms to form distorted CuF5 trigonal bipyramids that share corners with four equivalent Li(1)F4 tetrahedra, corners with two equivalent Cu(2)F5 trigonal bipyramids, and edges with three equivalent Cu(2)F5 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Cu(2) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar 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 Li(1) and two equivalent Cu(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_Li2Cu3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.062
_cell_length_b   10.190
_cell_length_c   10.787
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.603
_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  0.500  0.750  0.850  1.0
  Li  Li1  1  0.500  0.750  0.350  1.0
  Li  Li2  1  0.500  0.250  0.650  1.0
  Li  Li3  1  0.500  0.250  0.150  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.541  0.134  1.0
  Cu  Cu6  1  0.000  0.959  0.634  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  Cu  Cu8  1  0.000  0.041  0.366  1.0
  Cu  Cu9  1  0.000  0.459  0.866  1.0
  F  F10  1  0.500  0.500  0.000  1.0
  F  F11  1  0.500  0.624  0.489  1.0
  F  F12  1  0.500  0.621  0.222  1.0
  F  F13  1  0.000  0.655  0.835  1.0
  F  F14  1  0.000  0.845  0.335  1.0
  F  F15  1  0.500  0.879  0.722  1.0
  F  F16  1  0.500  0.876  0.989  1.0
  F  F17  1  0.500  0.000  0.500  1.0
  F  F18  1  0.500  0.124  0.011  1.0
  F  F19  1  0.500  0.121  0.278  1.0
  F  F20  1  0.000  0.155  0.665  1.0
  F  F21  1  0.000  0.345  0.165  1.0
  F  F22  1  0.500  0.379  0.778  1.0
  F  F23  1  0.500  0.376  0.511  1.0
[/CIF]
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The compound described by Li2Cu3F7 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with two equivalent Li(1)F4 tetrahedra and corners with four equivalent Cu(2)F5 trigonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent F(2) atoms. In the second Cu site, Cu(2) is bonded to one F(4), two equivalent F(1), and two equivalent F(3) atoms to form distorted CuF5 trigonal bipyramids that share corners with four equivalent Li(1)F4 tetrahedra, corners with two equivalent Cu(2)F5 trigonal bipyramids, and edges with three equivalent Cu(2)F5 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Cu(2) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar 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 Li(1) and two equivalent Cu(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_Li2Cu3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.062
_cell_length_b   10.190
_cell_length_c   10.787
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.603
_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  0.500  0.750  0.850  1.0
  Li  Li1  1  0.500  0.750  0.350  1.0
  Li  Li2  1  0.500  0.250  0.650  1.0
  Li  Li3  1  0.500  0.250  0.150  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.541  0.134  1.0
  Cu  Cu6  1  0.000  0.959  0.634  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  Cu  Cu8  1  0.000  0.041  0.366  1.0
  Cu  Cu9  1  0.000  0.459  0.866  1.0
  F  F10  1  0.500  0.500  0.000  1.0
  F  F11  1  0.500  0.624  0.489  1.0
  F  F12  1  0.500  0.621  0.222  1.0
  F  F13  1  0.000  0.655  0.835  1.0
  F  F14  1  0.000  0.845  0.335  1.0
  F  F15  1  0.500  0.879  0.722  1.0
  F  F16  1  0.500  0.876  0.989  1.0
  F  F17  1  0.500  0.000  0.500  1.0
  F  F18  1  0.500  0.124  0.011  1.0
  F  F19  1  0.500  0.121  0.278  1.0
  F  F20  1  0.000  0.155  0.665  1.0
  F  F21  1  0.000  0.345  0.165  1.0
  F  F22  1  0.500  0.379  0.778  1.0
  F  F23  1  0.500  0.376  0.511  1.0
[/CIF]
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