The compound described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(4), one F(6), and one F(7) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(10), one F(11), one F(2), one F(3), and one F(9) atom to form CuF6 octahedra that share corners with two equivalent Cu(4)OF5 octahedra, corners with four equivalent Cu(2)OF5 octahedra, corners with two equivalent Cu(5)F5 square pyramids, and  an edgeedge with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), one F(8), and one F(9) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(6)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(5)F5 square pyramid. The corner-sharing octahedral tilt angles range from 37-53°. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(3), and one F(5) atom. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(6)F6 octahedra,  a cornercorner with one Cu(5)F5 square pyramid, and  an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(6), one F(7), one F(8), and one F(9) atom to form distorted CuF5 square pyramids that share  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(6)F6 octahedra, and  an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-66°. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Cu(2)OF5 octahedra, corners with two equivalent Cu(4)OF5 octahedra, corners with four equivalent Cu(5)F5 square pyramids, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. O(1) is bonded in a tetrahedral geometry to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom. There are eleven 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(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), and one Cu(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a distorted L-shaped geometry to one Mg(1) and one Cu(4) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. is represented by the CIF file [CIF]
data_MgCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   4.808
_cell_length_c   8.550
_cell_angle_alpha   91.651
_cell_angle_beta   91.213
_cell_angle_gamma   84.747
_symmetry_Int_Tables_number   1
_cell_volume   230.793
_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  0.211  0.708  0.403  1.0
  Cu  Cu1  1  0.980  0.992  0.001  1.0
  Cu  Cu2  1  0.494  0.539  0.024  1.0
  Cu  Cu3  1  0.469  0.082  0.247  1.0
  Cu  Cu4  1  0.778  0.498  0.337  1.0
  Cu  Cu5  1  0.173  0.482  0.700  1.0
  Cu  Cu6  1  0.679  0.997  0.681  1.0
  O  O7  1  0.483  0.675  0.249  1.0
  F  F8  1  0.242  0.186  0.083  1.0
  F  F9  1  0.957  0.793  0.254  1.0
  F  F10  1  0.751  0.271  0.088  1.0
  F  F11  1  0.114  0.323  0.401  1.0
  F  F12  1  0.630  0.200  0.441  1.0
  F  F13  1  0.392  0.750  0.597  1.0
  F  F14  1  0.928  0.725  0.581  1.0
  F  F15  1  0.457  0.278  0.783  1.0
  F  F16  1  0.212  0.709  0.923  1.0
  F  F17  1  0.955  0.217  0.750  1.0
  F  F18  1  0.726  0.796  0.906  1.0
[/CIF]
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The compound described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(4), one F(6), and one F(7) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(10), one F(11), one F(2), one F(3), and one F(9) atom to form CuF6 octahedra that share corners with two equivalent Cu(4)OF5 octahedra, corners with four equivalent Cu(2)OF5 octahedra, corners with two equivalent Cu(5)F5 square pyramids, and  an edgeedge with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the second Cu site, Cu(2) is bonded to one O(1), one F(1), one F(11), one F(3), one F(8), and one F(9) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(6)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(5)F5 square pyramid. The corner-sharing octahedral tilt angles range from 37-53°. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(3), and one F(5) atom. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form distorted CuOF5 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(6)F6 octahedra,  a cornercorner with one Cu(5)F5 square pyramid, and  an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(6), one F(7), one F(8), and one F(9) atom to form distorted CuF5 square pyramids that share  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(6)F6 octahedra, and  an edgeedge with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 32-66°. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Cu(2)OF5 octahedra, corners with two equivalent Cu(4)OF5 octahedra, corners with four equivalent Cu(5)F5 square pyramids, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. O(1) is bonded in a tetrahedral geometry to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom. There are eleven 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(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), and one Cu(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a distorted L-shaped geometry to one Mg(1) and one Cu(4) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. is represented by the CIF file [CIF]
data_MgCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   4.808
_cell_length_c   8.550
_cell_angle_alpha   91.651
_cell_angle_beta   91.213
_cell_angle_gamma   84.747
_symmetry_Int_Tables_number   1
_cell_volume   230.793
_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  0.211  0.708  0.403  1.0
  Cu  Cu1  1  0.980  0.992  0.001  1.0
  Cu  Cu2  1  0.494  0.539  0.024  1.0
  Cu  Cu3  1  0.469  0.082  0.247  1.0
  Cu  Cu4  1  0.778  0.498  0.337  1.0
  Cu  Cu5  1  0.173  0.482  0.700  1.0
  Cu  Cu6  1  0.679  0.997  0.681  1.0
  O  O7  1  0.483  0.675  0.249  1.0
  F  F8  1  0.242  0.186  0.083  1.0
  F  F9  1  0.957  0.793  0.254  1.0
  F  F10  1  0.751  0.271  0.088  1.0
  F  F11  1  0.114  0.323  0.401  1.0
  F  F12  1  0.630  0.200  0.441  1.0
  F  F13  1  0.392  0.750  0.597  1.0
  F  F14  1  0.928  0.725  0.581  1.0
  F  F15  1  0.457  0.278  0.783  1.0
  F  F16  1  0.212  0.709  0.923  1.0
  F  F17  1  0.955  0.217  0.750  1.0
  F  F18  1  0.726  0.796  0.906  1.0
[/CIF]
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