The material structure described by LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one F(5), one F(6), and one F(7) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(10), one F(11), one F(2), one F(3), and one F(9) atom to form distorted CuF6 octahedra that share corners with two equivalent Cu(5)F5 square pyramids, corners with four equivalent Cu(2)OF4 trigonal bipyramids,  an edgeedge with one Cu(6)F5 square pyramid, and  an edgeedge with one Cu(3)OF4 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), and one F(9) atom to form distorted CuOF4 trigonal bipyramids that share corners with four equivalent Cu(1)F6 octahedra,  a cornercorner with one Cu(5)F5 square pyramid,  a cornercorner with one Cu(6)F5 square pyramid, and corners with two equivalent Cu(3)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 33-67°. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), and one F(5) atom to form distorted CuOF4 trigonal bipyramids that share corners with two equivalent Cu(2)OF4 trigonal bipyramids and  an edgeedge with one Cu(1)F6 octahedra. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), one F(4), and one F(5) atom. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(6), one F(7), one F(8), and one F(9) atom to form CuF5 square pyramids that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(6)F5 square pyramids, and  a cornercorner with one Cu(2)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-57°. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(6), one F(7), and one F(8) atom to form distorted CuF5 square pyramids that share corners with four equivalent Cu(5)F5 square pyramids,  a cornercorner with one Cu(2)OF4 trigonal bipyramid, and  an edgeedge with one Cu(1)F6 octahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(2), one Cu(3), and one Cu(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted 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 3-coordinate geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Cu(3) and one Cu(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(3), and one Cu(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(1), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Cu(5) and one Cu(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. is represented by the CIF card [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.424
_cell_length_b   4.622
_cell_length_c   9.264
_cell_angle_alpha   89.144
_cell_angle_beta   90.681
_cell_angle_gamma   90.562
_symmetry_Int_Tables_number   1
_cell_volume   232.156
_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  0.639  0.754  0.462  1.0
  Cu  Cu1  1  0.001  0.010  0.996  1.0
  Cu  Cu2  1  0.473  0.577  0.047  1.0
  Cu  Cu3  1  0.342  0.986  0.293  1.0
  Cu  Cu4  1  0.841  0.450  0.286  1.0
  Cu  Cu5  1  0.164  0.522  0.688  1.0
  Cu  Cu6  1  0.660  0.009  0.709  1.0
  O  O7  1  0.552  0.671  0.244  1.0
  F  F8  1  0.283  0.219  0.078  1.0
  F  F9  1  0.053  0.774  0.229  1.0
  F  F10  1  0.795  0.282  0.078  1.0
  F  F11  1  0.123  0.266  0.379  1.0
  F  F12  1  0.625  0.162  0.396  1.0
  F  F13  1  0.392  0.802  0.603  1.0
  F  F14  1  0.878  0.730  0.610  1.0
  F  F15  1  0.443  0.311  0.756  1.0
  F  F16  1  0.206  0.728  0.909  1.0
  F  F17  1  0.950  0.229  0.762  1.0
  F  F18  1  0.704  0.809  0.929  1.0
[/CIF]
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The material structure described by LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one F(5), one F(6), and one F(7) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(10), one F(11), one F(2), one F(3), and one F(9) atom to form distorted CuF6 octahedra that share corners with two equivalent Cu(5)F5 square pyramids, corners with four equivalent Cu(2)OF4 trigonal bipyramids,  an edgeedge with one Cu(6)F5 square pyramid, and  an edgeedge with one Cu(3)OF4 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), and one F(9) atom to form distorted CuOF4 trigonal bipyramids that share corners with four equivalent Cu(1)F6 octahedra,  a cornercorner with one Cu(5)F5 square pyramid,  a cornercorner with one Cu(6)F5 square pyramid, and corners with two equivalent Cu(3)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 33-67°. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), and one F(5) atom to form distorted CuOF4 trigonal bipyramids that share corners with two equivalent Cu(2)OF4 trigonal bipyramids and  an edgeedge with one Cu(1)F6 octahedra. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), one F(4), and one F(5) atom. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(6), one F(7), one F(8), and one F(9) atom to form CuF5 square pyramids that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(6)F5 square pyramids, and  a cornercorner with one Cu(2)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-57°. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(6), one F(7), and one F(8) atom to form distorted CuF5 square pyramids that share corners with four equivalent Cu(5)F5 square pyramids,  a cornercorner with one Cu(2)OF4 trigonal bipyramid, and  an edgeedge with one Cu(1)F6 octahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(2), one Cu(3), and one Cu(4) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted 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 3-coordinate geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Cu(3) and one Cu(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(3), and one Cu(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Li(1), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Cu(5) and one Cu(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. is represented by the CIF card [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.424
_cell_length_b   4.622
_cell_length_c   9.264
_cell_angle_alpha   89.144
_cell_angle_beta   90.681
_cell_angle_gamma   90.562
_symmetry_Int_Tables_number   1
_cell_volume   232.156
_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  0.639  0.754  0.462  1.0
  Cu  Cu1  1  0.001  0.010  0.996  1.0
  Cu  Cu2  1  0.473  0.577  0.047  1.0
  Cu  Cu3  1  0.342  0.986  0.293  1.0
  Cu  Cu4  1  0.841  0.450  0.286  1.0
  Cu  Cu5  1  0.164  0.522  0.688  1.0
  Cu  Cu6  1  0.660  0.009  0.709  1.0
  O  O7  1  0.552  0.671  0.244  1.0
  F  F8  1  0.283  0.219  0.078  1.0
  F  F9  1  0.053  0.774  0.229  1.0
  F  F10  1  0.795  0.282  0.078  1.0
  F  F11  1  0.123  0.266  0.379  1.0
  F  F12  1  0.625  0.162  0.396  1.0
  F  F13  1  0.392  0.802  0.603  1.0
  F  F14  1  0.878  0.730  0.610  1.0
  F  F15  1  0.443  0.311  0.756  1.0
  F  F16  1  0.206  0.728  0.909  1.0
  F  F17  1  0.950  0.229  0.762  1.0
  F  F18  1  0.704  0.809  0.929  1.0
[/CIF]
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