The material structure described by Cu3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are three 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), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. 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 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(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a trigonal planar 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(1), one Cu(2), and one Cu(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.608
_cell_length_b   4.596
_cell_length_c   4.592
_cell_angle_alpha   90.000
_cell_angle_beta   85.404
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   202.118
_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  0.010  0.999  0.014  1.0
  Cu  Cu1  1  0.169  0.533  0.474  1.0
  Cu  Cu2  1  0.327  0.996  0.021  1.0
  Cu  Cu3  1  0.510  0.501  0.514  1.0
  Cu  Cu4  1  0.669  0.967  0.974  1.0
  Cu  Cu5  1  0.827  0.504  0.521  1.0
  O  O6  1  0.168  0.824  0.191  1.0
  O  O7  1  0.668  0.676  0.691  1.0
  F  F8  1  0.013  0.717  0.698  1.0
  F  F9  1  0.154  0.236  0.775  1.0
  F  F10  1  0.332  0.320  0.302  1.0
  F  F11  1  0.347  0.710  0.718  1.0
  F  F12  1  0.513  0.783  0.198  1.0
  F  F13  1  0.480  0.193  0.805  1.0
  F  F14  1  0.654  0.264  0.275  1.0
  F  F15  1  0.847  0.790  0.218  1.0
  F  F16  1  0.832  0.180  0.802  1.0
  F  F17  1  0.980  0.307  0.305  1.0
[/CIF]
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The material structure described by Cu3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are three 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), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. 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 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(2), and one Cu(3) atom. In the third F site, F(3) is bonded in a trigonal planar 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(1), one Cu(2), and one Cu(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.608
_cell_length_b   4.596
_cell_length_c   4.592
_cell_angle_alpha   90.000
_cell_angle_beta   85.404
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   202.118
_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  0.010  0.999  0.014  1.0
  Cu  Cu1  1  0.169  0.533  0.474  1.0
  Cu  Cu2  1  0.327  0.996  0.021  1.0
  Cu  Cu3  1  0.510  0.501  0.514  1.0
  Cu  Cu4  1  0.669  0.967  0.974  1.0
  Cu  Cu5  1  0.827  0.504  0.521  1.0
  O  O6  1  0.168  0.824  0.191  1.0
  O  O7  1  0.668  0.676  0.691  1.0
  F  F8  1  0.013  0.717  0.698  1.0
  F  F9  1  0.154  0.236  0.775  1.0
  F  F10  1  0.332  0.320  0.302  1.0
  F  F11  1  0.347  0.710  0.718  1.0
  F  F12  1  0.513  0.783  0.198  1.0
  F  F13  1  0.480  0.193  0.805  1.0
  F  F14  1  0.654  0.264  0.275  1.0
  F  F15  1  0.847  0.790  0.218  1.0
  F  F16  1  0.832  0.180  0.802  1.0
  F  F17  1  0.980  0.307  0.305  1.0
[/CIF]
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