The material structure described by Cu3OF5 is Hydrophilite-derived structured and 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(1), one F(2), one F(3), and two equivalent F(5) atoms to form CuOF5 octahedra that share corners with three equivalent Cu(3)O2F4 octahedra, corners with five equivalent Cu(2)OF5 octahedra,  an edgeedge with one Cu(4)F6 octahedra, and  an edgeedge with one Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(3), one F(5), and two equivalent F(4) atoms to form CuOF5 octahedra that share corners with three equivalent Cu(4)F6 octahedra, corners with five equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(3)O2F4 octahedra, and  an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CuO2F4 octahedra that share corners with two equivalent Cu(4)F6 octahedra, corners with six equivalent Cu(1)OF5 octahedra, and edges with two equivalent Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the fourth Cu site, Cu(4) 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 Cu(3)O2F4 octahedra, corners with six equivalent Cu(2)OF5 octahedra, and edges with two equivalent Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the second F site, F(2) is bonded in a trigonal planar 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(3) atom. 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 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.541
_cell_length_b   5.535
_cell_length_c   5.388
_cell_angle_alpha   70.587
_cell_angle_beta   107.757
_cell_angle_gamma   106.399
_symmetry_Int_Tables_number   1
_cell_volume   197.841
_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  0.663  0.623  0.694  1.0
  Cu  Cu1  1  0.820  0.323  0.321  1.0
  Cu  Cu2  1  0.180  0.677  0.679  1.0
  Cu  Cu3  1  0.337  0.377  0.306  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.652  0.331  0.987  1.0
  O  O7  1  0.348  0.669  0.013  1.0
  F  F8  1  0.994  0.767  0.795  1.0
  F  F9  1  0.727  0.873  0.916  1.0
  F  F10  1  0.652  0.919  0.383  1.0
  F  F11  1  0.981  0.281  0.677  1.0
  F  F12  1  0.647  0.426  0.447  1.0
  F  F13  1  0.353  0.574  0.553  1.0
  F  F14  1  0.019  0.719  0.323  1.0
  F  F15  1  0.348  0.081  0.617  1.0
  F  F16  1  0.273  0.127  0.084  1.0
  F  F17  1  0.006  0.233  0.205  1.0
[/CIF]
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The material structure described by Cu3OF5 is Hydrophilite-derived structured and 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(1), one F(2), one F(3), and two equivalent F(5) atoms to form CuOF5 octahedra that share corners with three equivalent Cu(3)O2F4 octahedra, corners with five equivalent Cu(2)OF5 octahedra,  an edgeedge with one Cu(4)F6 octahedra, and  an edgeedge with one Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(3), one F(5), and two equivalent F(4) atoms to form CuOF5 octahedra that share corners with three equivalent Cu(4)F6 octahedra, corners with five equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(3)O2F4 octahedra, and  an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CuO2F4 octahedra that share corners with two equivalent Cu(4)F6 octahedra, corners with six equivalent Cu(1)OF5 octahedra, and edges with two equivalent Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the fourth Cu site, Cu(4) 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 Cu(3)O2F4 octahedra, corners with six equivalent Cu(2)OF5 octahedra, and edges with two equivalent Cu(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the second F site, F(2) is bonded in a trigonal planar 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(3) atom. 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 3-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.541
_cell_length_b   5.535
_cell_length_c   5.388
_cell_angle_alpha   70.587
_cell_angle_beta   107.757
_cell_angle_gamma   106.399
_symmetry_Int_Tables_number   1
_cell_volume   197.841
_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  0.663  0.623  0.694  1.0
  Cu  Cu1  1  0.820  0.323  0.321  1.0
  Cu  Cu2  1  0.180  0.677  0.679  1.0
  Cu  Cu3  1  0.337  0.377  0.306  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.652  0.331  0.987  1.0
  O  O7  1  0.348  0.669  0.013  1.0
  F  F8  1  0.994  0.767  0.795  1.0
  F  F9  1  0.727  0.873  0.916  1.0
  F  F10  1  0.652  0.919  0.383  1.0
  F  F11  1  0.981  0.281  0.677  1.0
  F  F12  1  0.647  0.426  0.447  1.0
  F  F13  1  0.353  0.574  0.553  1.0
  F  F14  1  0.019  0.719  0.323  1.0
  F  F15  1  0.348  0.081  0.617  1.0
  F  F16  1  0.273  0.127  0.084  1.0
  F  F17  1  0.006  0.233  0.205  1.0
[/CIF]
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