The material described by Cu3OF5 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted CuOF5 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with six equivalent Cu(2)OF5 octahedra,  an edgeedge with one Cu(4)O2F4 octahedra, and  an edgeedge with one Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(2), one F(5), and two equivalent F(3) atoms to form CuOF5 octahedra that share corners with two equivalent Cu(4)O2F4 octahedra, corners with six equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the third Cu site, Cu(3) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with four equivalent Cu(4)O2F4 octahedra, corners with four equivalent Cu(1)OF5 octahedra, and edges with two equivalent Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the fourth Cu site, Cu(4) is bonded to two equivalent O(1), two equivalent F(4), and two equivalent F(5) atoms to form CuO2F4 octahedra that share corners with four equivalent Cu(3)F6 octahedra, corners with four equivalent Cu(2)OF5 octahedra, and edges with two equivalent Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. There are five 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(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Cu(1), 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 Cu(2), one Cu(3), and one Cu(4) atom. is represented by the CIF file [CIF]
data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   4.605
_cell_length_c   5.966
_cell_angle_alpha   87.400
_cell_angle_beta   88.723
_cell_angle_gamma   90.883
_symmetry_Int_Tables_number   1
_cell_volume   207.280
_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
  Cu  Cu0  1  1.000  0.026  0.973  1.0
  Cu  Cu1  1  0.989  0.477  0.510  1.0
  Cu  Cu2  1  0.333  0.974  0.360  1.0
  Cu  Cu3  1  0.667  0.500  0.167  1.0
  Cu  Cu4  1  0.344  0.523  0.824  1.0
  Cu  Cu5  1  0.667  0.000  0.667  1.0
  O  O6  1  0.446  0.813  0.638  1.0
  O  O7  1  0.887  0.187  0.696  1.0
  F  F8  1  0.233  0.216  0.018  1.0
  F  F9  1  0.101  0.784  0.315  1.0
  F  F10  1  0.447  0.705  0.154  1.0
  F  F11  1  0.214  0.285  0.517  1.0
  F  F12  1  0.120  0.715  0.816  1.0
  F  F13  1  0.557  0.203  0.350  1.0
  F  F14  1  0.886  0.295  0.179  1.0
  F  F15  1  0.774  0.694  0.490  1.0
  F  F16  1  0.559  0.306  0.843  1.0
  F  F17  1  0.777  0.797  0.983  1.0
[/CIF]
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The material described by Cu3OF5 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms to form distorted CuOF5 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with six equivalent Cu(2)OF5 octahedra,  an edgeedge with one Cu(4)O2F4 octahedra, and  an edgeedge with one Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(2), one F(5), and two equivalent F(3) atoms to form CuOF5 octahedra that share corners with two equivalent Cu(4)O2F4 octahedra, corners with six equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and  an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the third Cu site, Cu(3) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with four equivalent Cu(4)O2F4 octahedra, corners with four equivalent Cu(1)OF5 octahedra, and edges with two equivalent Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the fourth Cu site, Cu(4) is bonded to two equivalent O(1), two equivalent F(4), and two equivalent F(5) atoms to form CuO2F4 octahedra that share corners with four equivalent Cu(3)F6 octahedra, corners with four equivalent Cu(2)OF5 octahedra, and edges with two equivalent Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. There are five 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(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Cu(1), 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 Cu(2), one Cu(3), and one Cu(4) atom. is represented by the CIF file [CIF]
data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   4.605
_cell_length_c   5.966
_cell_angle_alpha   87.400
_cell_angle_beta   88.723
_cell_angle_gamma   90.883
_symmetry_Int_Tables_number   1
_cell_volume   207.280
_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
  Cu  Cu0  1  1.000  0.026  0.973  1.0
  Cu  Cu1  1  0.989  0.477  0.510  1.0
  Cu  Cu2  1  0.333  0.974  0.360  1.0
  Cu  Cu3  1  0.667  0.500  0.167  1.0
  Cu  Cu4  1  0.344  0.523  0.824  1.0
  Cu  Cu5  1  0.667  0.000  0.667  1.0
  O  O6  1  0.446  0.813  0.638  1.0
  O  O7  1  0.887  0.187  0.696  1.0
  F  F8  1  0.233  0.216  0.018  1.0
  F  F9  1  0.101  0.784  0.315  1.0
  F  F10  1  0.447  0.705  0.154  1.0
  F  F11  1  0.214  0.285  0.517  1.0
  F  F12  1  0.120  0.715  0.816  1.0
  F  F13  1  0.557  0.203  0.350  1.0
  F  F14  1  0.886  0.295  0.179  1.0
  F  F15  1  0.774  0.694  0.490  1.0
  F  F16  1  0.559  0.306  0.843  1.0
  F  F17  1  0.777  0.797  0.983  1.0
[/CIF]
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