The material described by LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one F(4), one F(5), and one F(6) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Cu(2)OF5 octahedra,  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Cu(6)F6 octahedra,  a cornercorner with one Cu(3)OF4 square pyramid,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(3)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 56-74°. 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 CuF6 octahedra that share corners with two equivalent Cu(4)OF5 octahedra, corners with four equivalent Cu(2)OF5 octahedra,  an edgeedge with one Cu(6)F6 octahedra, and  an edgeedge with one Cu(3)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 39-57°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), one F(8), and one F(9) atom to form CuOF5 octahedra that share corners with two equivalent Cu(6)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)OF4 square pyramids,  a cornercorner with one Li(1)OF3 trigonal pyramid, and  an edgeedge with one Cu(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. 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 square pyramids that share  a cornercorner with one Cu(6)F6 octahedra, corners with two equivalent Cu(2)OF5 octahedra, corners with four equivalent Cu(4)OF5 octahedra,  a cornercorner with one Li(1)OF3 trigonal pyramid,  an edgeedge with one Cu(1)F6 octahedra, and  an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 35-81°. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(6)F6 octahedra, corners with four equivalent Cu(3)OF4 square pyramids,  a cornercorner with one Li(1)OF3 trigonal pyramid,  an edgeedge with one Cu(2)OF5 octahedra, and  an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 48-57°. In the fifth Cu site, Cu(5) is bonded in a 5-coordinate geometry to one F(10), one F(6), one F(7), one F(8), and one F(9) atom. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom to form distorted CuF6 octahedra that share corners with two equivalent Cu(2)OF5 octahedra, corners with two equivalent Cu(4)OF5 octahedra,  a cornercorner with one Cu(3)OF4 square pyramid, corners with two equivalent Li(1)OF3 trigonal pyramids, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. O(1) is bonded in a distorted trigonal pyramidal 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 distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(2), 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 distorted trigonal planar 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 Crystallographic Information File (CIF) [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.475
_cell_length_b   4.819
_cell_length_c   8.451
_cell_angle_alpha   93.427
_cell_angle_beta   94.453
_cell_angle_gamma   88.765
_symmetry_Int_Tables_number   1
_cell_volume   221.860
_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  0.415  0.520  0.427  1.0
  Cu  Cu1  1  0.999  0.005  0.997  1.0
  Cu  Cu2  1  0.502  0.522  0.021  1.0
  Cu  Cu3  1  0.358  0.995  0.304  1.0
  Cu  Cu4  1  0.844  0.510  0.319  1.0
  Cu  Cu5  1  0.142  0.502  0.687  1.0
  Cu  Cu6  1  0.652  0.994  0.679  1.0
  O  O7  1  0.548  0.682  0.242  1.0
  F  F8  1  0.284  0.214  0.078  1.0
  F  F9  1  0.064  0.790  0.250  1.0
  F  F10  1  0.798  0.287  0.085  1.0
  F  F11  1  0.141  0.298  0.401  1.0
  F  F12  1  0.629  0.209  0.410  1.0
  F  F13  1  0.364  0.777  0.593  1.0
  F  F14  1  0.858  0.692  0.581  1.0
  F  F15  1  0.450  0.307  0.768  1.0
  F  F16  1  0.205  0.715  0.918  1.0
  F  F17  1  0.946  0.199  0.750  1.0
  F  F18  1  0.712  0.796  0.921  1.0
[/CIF]
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The material described by LiCu6OF11 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one F(4), one F(5), and one F(6) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Cu(2)OF5 octahedra,  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Cu(6)F6 octahedra,  a cornercorner with one Cu(3)OF4 square pyramid,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(3)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 56-74°. 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 CuF6 octahedra that share corners with two equivalent Cu(4)OF5 octahedra, corners with four equivalent Cu(2)OF5 octahedra,  an edgeedge with one Cu(6)F6 octahedra, and  an edgeedge with one Cu(3)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 39-57°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), one F(8), and one F(9) atom to form CuOF5 octahedra that share corners with two equivalent Cu(6)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)OF4 square pyramids,  a cornercorner with one Li(1)OF3 trigonal pyramid, and  an edgeedge with one Cu(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-53°. 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 square pyramids that share  a cornercorner with one Cu(6)F6 octahedra, corners with two equivalent Cu(2)OF5 octahedra, corners with four equivalent Cu(4)OF5 octahedra,  a cornercorner with one Li(1)OF3 trigonal pyramid,  an edgeedge with one Cu(1)F6 octahedra, and  an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 35-81°. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(6)F6 octahedra, corners with four equivalent Cu(3)OF4 square pyramids,  a cornercorner with one Li(1)OF3 trigonal pyramid,  an edgeedge with one Cu(2)OF5 octahedra, and  an edgeedge with one Li(1)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 48-57°. In the fifth Cu site, Cu(5) is bonded in a 5-coordinate geometry to one F(10), one F(6), one F(7), one F(8), and one F(9) atom. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom to form distorted CuF6 octahedra that share corners with two equivalent Cu(2)OF5 octahedra, corners with two equivalent Cu(4)OF5 octahedra,  a cornercorner with one Cu(3)OF4 square pyramid, corners with two equivalent Li(1)OF3 trigonal pyramids, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. O(1) is bonded in a distorted trigonal pyramidal 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 distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(1), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(2), 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 distorted trigonal planar 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 Crystallographic Information File (CIF) [CIF]
data_LiCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.475
_cell_length_b   4.819
_cell_length_c   8.451
_cell_angle_alpha   93.427
_cell_angle_beta   94.453
_cell_angle_gamma   88.765
_symmetry_Int_Tables_number   1
_cell_volume   221.860
_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  0.415  0.520  0.427  1.0
  Cu  Cu1  1  0.999  0.005  0.997  1.0
  Cu  Cu2  1  0.502  0.522  0.021  1.0
  Cu  Cu3  1  0.358  0.995  0.304  1.0
  Cu  Cu4  1  0.844  0.510  0.319  1.0
  Cu  Cu5  1  0.142  0.502  0.687  1.0
  Cu  Cu6  1  0.652  0.994  0.679  1.0
  O  O7  1  0.548  0.682  0.242  1.0
  F  F8  1  0.284  0.214  0.078  1.0
  F  F9  1  0.064  0.790  0.250  1.0
  F  F10  1  0.798  0.287  0.085  1.0
  F  F11  1  0.141  0.298  0.401  1.0
  F  F12  1  0.629  0.209  0.410  1.0
  F  F13  1  0.364  0.777  0.593  1.0
  F  F14  1  0.858  0.692  0.581  1.0
  F  F15  1  0.450  0.307  0.768  1.0
  F  F16  1  0.205  0.715  0.918  1.0
  F  F17  1  0.946  0.199  0.750  1.0
  F  F18  1  0.712  0.796  0.921  1.0
[/CIF]
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