The material structure described by Cu3OF5 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(2), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Cu site, Cu(3) is bonded to one O(1), one F(4), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. 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 trigonal planar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(3) atoms. 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 3-coordinate geometry to one Cu(1) and two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.612
_cell_length_b   5.883
_cell_length_c   7.629
_cell_angle_alpha   88.856
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.983
_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  0.973  0.443  0.675  1.0
  Cu  Cu1  1  0.524  0.905  0.666  1.0
  Cu  Cu2  1  0.024  0.095  0.334  1.0
  Cu  Cu3  1  0.487  0.245  0.011  1.0
  Cu  Cu4  1  0.473  0.557  0.325  1.0
  Cu  Cu5  1  0.987  0.755  0.989  1.0
  O  O6  1  0.312  0.277  0.226  1.0
  O  O7  1  0.812  0.723  0.774  1.0
  F  F8  1  0.798  0.393  0.443  1.0
  F  F9  1  0.216  0.109  0.565  1.0
  F  F10  1  0.716  0.891  0.435  1.0
  F  F11  1  0.298  0.607  0.557  1.0
  F  F12  1  0.797  0.072  0.112  1.0
  F  F13  1  0.192  0.772  0.215  1.0
  F  F14  1  0.692  0.228  0.785  1.0
  F  F15  1  0.297  0.928  0.888  1.0
  F  F16  1  0.702  0.574  0.104  1.0
  F  F17  1  0.202  0.426  0.896  1.0
[/CIF]
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The material structure described by Cu3OF5 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(2), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Cu site, Cu(3) is bonded to one O(1), one F(4), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing CuOF5 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. 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 trigonal planar geometry to one Cu(2) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Cu(3) atoms. 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 3-coordinate geometry to one Cu(1) and two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.612
_cell_length_b   5.883
_cell_length_c   7.629
_cell_angle_alpha   88.856
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.983
_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  0.973  0.443  0.675  1.0
  Cu  Cu1  1  0.524  0.905  0.666  1.0
  Cu  Cu2  1  0.024  0.095  0.334  1.0
  Cu  Cu3  1  0.487  0.245  0.011  1.0
  Cu  Cu4  1  0.473  0.557  0.325  1.0
  Cu  Cu5  1  0.987  0.755  0.989  1.0
  O  O6  1  0.312  0.277  0.226  1.0
  O  O7  1  0.812  0.723  0.774  1.0
  F  F8  1  0.798  0.393  0.443  1.0
  F  F9  1  0.216  0.109  0.565  1.0
  F  F10  1  0.716  0.891  0.435  1.0
  F  F11  1  0.298  0.607  0.557  1.0
  F  F12  1  0.797  0.072  0.112  1.0
  F  F13  1  0.192  0.772  0.215  1.0
  F  F14  1  0.692  0.228  0.785  1.0
  F  F15  1  0.297  0.928  0.888  1.0
  F  F16  1  0.702  0.574  0.104  1.0
  F  F17  1  0.202  0.426  0.896  1.0
[/CIF]
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