The material structure described by LiCu3F7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-78°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-78°. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Cu site, Cu(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one Cu(3) atom. In the third F site, F(3) is bonded to two equivalent Li(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FLi2Cu2 tetrahedra. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_LiCu3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.961
_cell_length_b   6.961
_cell_length_c   6.954
_cell_angle_alpha   65.672
_cell_angle_beta   65.672
_cell_angle_gamma   63.637
_symmetry_Int_Tables_number   1
_cell_volume   264.029
_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  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.983  0.366  0.312  1.0
  F  F9  1  0.871  0.307  0.002  1.0
  F  F10  1  0.603  0.684  0.102  1.0
  F  F11  1  0.307  0.871  0.502  1.0
  F  F12  1  0.898  0.102  0.750  1.0
  F  F13  1  0.684  0.603  0.602  1.0
  F  F14  1  0.366  0.983  0.812  1.0
  F  F15  1  0.634  0.017  0.188  1.0
  F  F16  1  0.316  0.397  0.398  1.0
  F  F17  1  0.102  0.898  0.250  1.0
  F  F18  1  0.693  0.129  0.498  1.0
  F  F19  1  0.397  0.316  0.898  1.0
  F  F20  1  0.129  0.693  0.998  1.0
  F  F21  1  0.017  0.634  0.688  1.0
[/CIF]
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The material structure described by LiCu3F7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form distorted LiF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-78°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-78°. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Cu site, Cu(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Cu(1), and one Cu(3) atom. In the third F site, F(3) is bonded to two equivalent Li(1), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FLi2Cu2 tetrahedra. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_LiCu3F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.961
_cell_length_b   6.961
_cell_length_c   6.954
_cell_angle_alpha   65.672
_cell_angle_beta   65.672
_cell_angle_gamma   63.637
_symmetry_Int_Tables_number   1
_cell_volume   264.029
_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  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.983  0.366  0.312  1.0
  F  F9  1  0.871  0.307  0.002  1.0
  F  F10  1  0.603  0.684  0.102  1.0
  F  F11  1  0.307  0.871  0.502  1.0
  F  F12  1  0.898  0.102  0.750  1.0
  F  F13  1  0.684  0.603  0.602  1.0
  F  F14  1  0.366  0.983  0.812  1.0
  F  F15  1  0.634  0.017  0.188  1.0
  F  F16  1  0.316  0.397  0.398  1.0
  F  F17  1  0.102  0.898  0.250  1.0
  F  F18  1  0.693  0.129  0.498  1.0
  F  F19  1  0.397  0.316  0.898  1.0
  F  F20  1  0.129  0.693  0.998  1.0
  F  F21  1  0.017  0.634  0.688  1.0
[/CIF]
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