The material described by MgCu6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(10), one F(2), one F(3), one F(5), and one F(7) atom to form MgF6 octahedra that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Cu(5)O2F3 square pyramid,  an edgeedge with one Cu(3)OF5 octahedra, and  a faceface with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one F(2), one F(3), and one F(6) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one F(10), one F(3), one F(4), and one F(5) atom. In the third Cu site, Cu(3) is bonded to one O(2), one F(1), one F(4), one F(6), one F(7), and one F(8) atom to form distorted CuOF5 octahedra that share corners with three equivalent Cu(6)F6 octahedra,  an edgeedge with one Mg(1)F6 octahedra, and  an edgeedge with one Cu(5)O2F3 square pyramid. The corner-sharing octahedral tilt angles range from 43-64°. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(2), one F(6), one F(8), and one F(9) atom. In the fifth Cu site, Cu(5) is bonded to one O(1), one O(2), one F(3), one F(8), and one F(9) atom to form distorted CuO2F3 square pyramids that share  a cornercorner with one Mg(1)F6 octahedra,  a cornercorner with one Cu(6)F6 octahedra, and  an edgeedge with one Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 70-78°. In the sixth Cu site, Cu(6) is bonded to one F(1), one F(10), one F(2), one F(4), one F(7), and one F(9) atom to form distorted CuF6 octahedra that share  a cornercorner with one Mg(1)F6 octahedra, corners with three equivalent Cu(3)OF5 octahedra,  a cornercorner with one Cu(5)O2F3 square pyramid, and  a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-64°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Mg(1) and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(2), and one Cu(6) atom. is represented by the CIF card [CIF]
data_MgCu6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.215
_cell_length_b   6.016
_cell_length_c   5.557
_cell_angle_alpha   68.001
_cell_angle_beta   109.862
_cell_angle_gamma   109.760
_symmetry_Int_Tables_number   1
_cell_volume   232.422
_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
  Mg  Mg0  1  0.836  0.807  0.354  1.0
  Cu  Cu1  1  0.606  0.599  0.759  1.0
  Cu  Cu2  1  0.809  0.306  0.316  1.0
  Cu  Cu3  1  0.194  0.676  0.674  1.0
  Cu  Cu4  1  0.335  0.391  0.298  1.0
  Cu  Cu5  1  0.470  0.003  0.001  1.0
  Cu  Cu6  1  0.029  0.009  0.954  1.0
  O  O7  1  0.634  0.301  0.998  1.0
  O  O8  1  0.345  0.679  0.011  1.0
  F  F9  1  0.993  0.770  0.722  1.0
  F  F10  1  0.752  0.851  0.958  1.0
  F  F11  1  0.641  0.880  0.422  1.0
  F  F12  1  0.986  0.288  0.653  1.0
  F  F13  1  0.691  0.465  0.424  1.0
  F  F14  1  0.345  0.560  0.551  1.0
  F  F15  1  0.041  0.733  0.295  1.0
  F  F16  1  0.352  0.103  0.604  1.0
  F  F17  1  0.280  0.176  0.077  1.0
  F  F18  1  0.954  0.165  0.230  1.0
[/CIF]
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The material described by MgCu6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(10), one F(2), one F(3), one F(5), and one F(7) atom to form MgF6 octahedra that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Cu(5)O2F3 square pyramid,  an edgeedge with one Cu(3)OF5 octahedra, and  a faceface with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one F(2), one F(3), and one F(6) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one F(10), one F(3), one F(4), and one F(5) atom. In the third Cu site, Cu(3) is bonded to one O(2), one F(1), one F(4), one F(6), one F(7), and one F(8) atom to form distorted CuOF5 octahedra that share corners with three equivalent Cu(6)F6 octahedra,  an edgeedge with one Mg(1)F6 octahedra, and  an edgeedge with one Cu(5)O2F3 square pyramid. The corner-sharing octahedral tilt angles range from 43-64°. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to one O(2), one F(6), one F(8), and one F(9) atom. In the fifth Cu site, Cu(5) is bonded to one O(1), one O(2), one F(3), one F(8), and one F(9) atom to form distorted CuO2F3 square pyramids that share  a cornercorner with one Mg(1)F6 octahedra,  a cornercorner with one Cu(6)F6 octahedra, and  an edgeedge with one Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 70-78°. In the sixth Cu site, Cu(6) is bonded to one F(1), one F(10), one F(2), one F(4), one F(7), and one F(9) atom to form distorted CuF6 octahedra that share  a cornercorner with one Mg(1)F6 octahedra, corners with three equivalent Cu(3)OF5 octahedra,  a cornercorner with one Cu(5)O2F3 square pyramid, and  a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-64°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(6) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Mg(1) and one Cu(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(2), and one Cu(6) atom. is represented by the CIF card [CIF]
data_MgCu6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.215
_cell_length_b   6.016
_cell_length_c   5.557
_cell_angle_alpha   68.001
_cell_angle_beta   109.862
_cell_angle_gamma   109.760
_symmetry_Int_Tables_number   1
_cell_volume   232.422
_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
  Mg  Mg0  1  0.836  0.807  0.354  1.0
  Cu  Cu1  1  0.606  0.599  0.759  1.0
  Cu  Cu2  1  0.809  0.306  0.316  1.0
  Cu  Cu3  1  0.194  0.676  0.674  1.0
  Cu  Cu4  1  0.335  0.391  0.298  1.0
  Cu  Cu5  1  0.470  0.003  0.001  1.0
  Cu  Cu6  1  0.029  0.009  0.954  1.0
  O  O7  1  0.634  0.301  0.998  1.0
  O  O8  1  0.345  0.679  0.011  1.0
  F  F9  1  0.993  0.770  0.722  1.0
  F  F10  1  0.752  0.851  0.958  1.0
  F  F11  1  0.641  0.880  0.422  1.0
  F  F12  1  0.986  0.288  0.653  1.0
  F  F13  1  0.691  0.465  0.424  1.0
  F  F14  1  0.345  0.560  0.551  1.0
  F  F15  1  0.041  0.733  0.295  1.0
  F  F16  1  0.352  0.103  0.604  1.0
  F  F17  1  0.280  0.176  0.077  1.0
  F  F18  1  0.954  0.165  0.230  1.0
[/CIF]
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