The crystal structure described by Cu6OF11 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(10), one F(2), two equivalent F(5), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with four equivalent Cu(5)F6 octahedra, corners with four equivalent Cu(6)O2F4 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Cu site, Cu(2) is bonded to one F(1), one F(9), two equivalent F(4), and two equivalent F(8) atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Cu site, Cu(3) is bonded to one O(1), one F(11), two equivalent F(3), and two equivalent F(7) atoms to form CuOF5 octahedra that share corners with four equivalent Cu(4)F6 octahedra, corners with four equivalent Cu(6)O2F4 octahedra, and edges with two equivalent Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth Cu site, Cu(4) is bonded to one F(4), one F(7), two equivalent F(1), and two equivalent F(11) atoms to form CuF6 octahedra that share corners with four equivalent Cu(2)F6 octahedra, corners with four equivalent Cu(3)OF5 octahedra, and edges with two equivalent Cu(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fifth Cu site, Cu(5) is bonded to one F(5), one F(8), two equivalent F(2), and two equivalent F(9) atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Cu site, Cu(6) is bonded to two equivalent O(1), one F(3), one F(6), and two equivalent F(10) atoms to form CuO2F4 octahedra that share corners with four equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(3)OF5 octahedra, and edges with two equivalent Cu(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. O(1) is bonded in a trigonal planar geometry to one Cu(3) and two equivalent Cu(6) atoms. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(5) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(6) and two equivalent Cu(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(4) and two equivalent Cu(2) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(5) and two equivalent Cu(1) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(6) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Cu(4) and two equivalent Cu(3) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(5) and two equivalent Cu(2) atoms. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(5) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(6) atoms. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Cu(3) and two equivalent Cu(4) atoms. is represented by the CIF file [CIF]
data_Cu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.191
_cell_length_b   13.703
_cell_length_c   4.576
_cell_angle_alpha   91.148
_cell_angle_beta   84.647
_cell_angle_gamma   90.962
_symmetry_Int_Tables_number   1
_cell_volume   199.122
_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
  Cu  Cu0  1  0.019  0.004  0.011  1.0
  Cu  Cu1  1  1.000  0.666  0.996  1.0
  Cu  Cu2  1  0.980  0.328  0.979  1.0
  Cu  Cu3  1  0.496  0.498  0.487  1.0
  Cu  Cu4  1  0.503  0.834  0.504  1.0
  Cu  Cu5  1  0.505  0.174  0.525  1.0
  O  O6  1  0.994  0.229  0.711  1.0
  F  F7  1  0.030  0.566  0.697  1.0
  F  F8  1  0.039  0.902  0.716  1.0
  F  F9  1  0.527  0.265  0.209  1.0
  F  F10  1  0.529  0.598  0.200  1.0
  F  F11  1  0.550  0.935  0.218  1.0
  F  F12  1  0.489  0.068  0.802  1.0
  F  F13  1  0.439  0.398  0.774  1.0
  F  F14  1  0.468  0.735  0.793  1.0
  F  F15  1  0.969  0.766  0.295  1.0
  F  F16  1  0.011  0.103  0.314  1.0
  F  F17  1  0.952  0.430  0.270  1.0
[/CIF]
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The crystal structure described by Cu6OF11 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(10), one F(2), two equivalent F(5), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with four equivalent Cu(5)F6 octahedra, corners with four equivalent Cu(6)O2F4 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Cu site, Cu(2) is bonded to one F(1), one F(9), two equivalent F(4), and two equivalent F(8) atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the third Cu site, Cu(3) is bonded to one O(1), one F(11), two equivalent F(3), and two equivalent F(7) atoms to form CuOF5 octahedra that share corners with four equivalent Cu(4)F6 octahedra, corners with four equivalent Cu(6)O2F4 octahedra, and edges with two equivalent Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth Cu site, Cu(4) is bonded to one F(4), one F(7), two equivalent F(1), and two equivalent F(11) atoms to form CuF6 octahedra that share corners with four equivalent Cu(2)F6 octahedra, corners with four equivalent Cu(3)OF5 octahedra, and edges with two equivalent Cu(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fifth Cu site, Cu(5) is bonded to one F(5), one F(8), two equivalent F(2), and two equivalent F(9) atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Cu site, Cu(6) is bonded to two equivalent O(1), one F(3), one F(6), and two equivalent F(10) atoms to form CuO2F4 octahedra that share corners with four equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(3)OF5 octahedra, and edges with two equivalent Cu(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. O(1) is bonded in a trigonal planar geometry to one Cu(3) and two equivalent Cu(6) atoms. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(5) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(6) and two equivalent Cu(3) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(4) and two equivalent Cu(2) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(5) and two equivalent Cu(1) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(6) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Cu(4) and two equivalent Cu(3) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(5) and two equivalent Cu(2) atoms. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(5) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(6) atoms. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Cu(3) and two equivalent Cu(4) atoms. is represented by the CIF file [CIF]
data_Cu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.191
_cell_length_b   13.703
_cell_length_c   4.576
_cell_angle_alpha   91.148
_cell_angle_beta   84.647
_cell_angle_gamma   90.962
_symmetry_Int_Tables_number   1
_cell_volume   199.122
_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
  Cu  Cu0  1  0.019  0.004  0.011  1.0
  Cu  Cu1  1  1.000  0.666  0.996  1.0
  Cu  Cu2  1  0.980  0.328  0.979  1.0
  Cu  Cu3  1  0.496  0.498  0.487  1.0
  Cu  Cu4  1  0.503  0.834  0.504  1.0
  Cu  Cu5  1  0.505  0.174  0.525  1.0
  O  O6  1  0.994  0.229  0.711  1.0
  F  F7  1  0.030  0.566  0.697  1.0
  F  F8  1  0.039  0.902  0.716  1.0
  F  F9  1  0.527  0.265  0.209  1.0
  F  F10  1  0.529  0.598  0.200  1.0
  F  F11  1  0.550  0.935  0.218  1.0
  F  F12  1  0.489  0.068  0.802  1.0
  F  F13  1  0.439  0.398  0.774  1.0
  F  F14  1  0.468  0.735  0.793  1.0
  F  F15  1  0.969  0.766  0.295  1.0
  F  F16  1  0.011  0.103  0.314  1.0
  F  F17  1  0.952  0.430  0.270  1.0
[/CIF]
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