The crystal structure described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(10), one F(11), one F(3), one F(7), one F(8), and one F(9) atom to form MgF6 octahedra that share  a cornercorner with one Cu(5)F5 trigonal bipyramid and  an edgeedge with one Cu(5)F5 trigonal bipyramid. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one F(1), one F(11), one F(2), one F(3), and one F(9) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one O(1), one F(1), one F(2), and one F(9) atom. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form corner-sharing CuOF5 octahedra. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one O(1), one F(2), one F(4), and one F(5) atom. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), and one F(8) atom to form distorted CuF5 trigonal bipyramids that share  a cornercorner with one Mg(1)F6 octahedra, corners with two equivalent Cu(3)OF5 octahedra, and  an edgeedge with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. In the sixth Cu site, Cu(6) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom. O(1) is bonded in a trigonal planar geometry to 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 distorted trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a distorted water-like geometry to one Mg(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar 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 trigonal planar geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(1), and one Cu(2) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a distorted water-like geometry to one Mg(1), one Cu(1), and one Cu(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   4.980
_cell_length_c   8.710
_cell_angle_alpha   90.994
_cell_angle_beta   93.041
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   234.855
_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  0.815  0.500  0.831  1.0
  Cu  Cu1  1  0.968  0.999  0.009  1.0
  Cu  Cu2  1  0.376  0.560  0.090  1.0
  Cu  Cu3  1  0.347  0.982  0.328  1.0
  Cu  Cu4  1  0.824  0.501  0.323  1.0
  Cu  Cu5  1  0.219  0.482  0.622  1.0
  Cu  Cu6  1  0.692  0.007  0.637  1.0
  O  O7  1  0.542  0.690  0.260  1.0
  F  F8  1  0.264  0.183  0.088  1.0
  F  F9  1  0.039  0.780  0.249  1.0
  F  F10  1  0.781  0.328  0.031  1.0
  F  F11  1  0.125  0.294  0.398  1.0
  F  F12  1  0.636  0.203  0.403  1.0
  F  F13  1  0.388  0.814  0.572  1.0
  F  F14  1  0.887  0.674  0.623  1.0
  F  F15  1  0.520  0.328  0.726  1.0
  F  F16  1  0.141  0.670  0.920  1.0
  F  F17  1  0.998  0.204  0.731  1.0
  F  F18  1  0.676  0.829  0.909  1.0
[/CIF]
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The crystal structure described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(10), one F(11), one F(3), one F(7), one F(8), and one F(9) atom to form MgF6 octahedra that share  a cornercorner with one Cu(5)F5 trigonal bipyramid and  an edgeedge with one Cu(5)F5 trigonal bipyramid. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one F(1), one F(11), one F(2), one F(3), and one F(9) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one O(1), one F(1), one F(2), and one F(9) atom. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form corner-sharing CuOF5 octahedra. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one O(1), one F(2), one F(4), and one F(5) atom. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), and one F(8) atom to form distorted CuF5 trigonal bipyramids that share  a cornercorner with one Mg(1)F6 octahedra, corners with two equivalent Cu(3)OF5 octahedra, and  an edgeedge with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. In the sixth Cu site, Cu(6) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(5), one F(6), one F(7), and one F(8) atom. O(1) is bonded in a trigonal planar geometry to 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 distorted trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a distorted water-like geometry to one Mg(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar 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 trigonal planar geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(1), and one Cu(2) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a distorted water-like geometry to one Mg(1), one Cu(1), and one Cu(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   4.980
_cell_length_c   8.710
_cell_angle_alpha   90.994
_cell_angle_beta   93.041
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   234.855
_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  0.815  0.500  0.831  1.0
  Cu  Cu1  1  0.968  0.999  0.009  1.0
  Cu  Cu2  1  0.376  0.560  0.090  1.0
  Cu  Cu3  1  0.347  0.982  0.328  1.0
  Cu  Cu4  1  0.824  0.501  0.323  1.0
  Cu  Cu5  1  0.219  0.482  0.622  1.0
  Cu  Cu6  1  0.692  0.007  0.637  1.0
  O  O7  1  0.542  0.690  0.260  1.0
  F  F8  1  0.264  0.183  0.088  1.0
  F  F9  1  0.039  0.780  0.249  1.0
  F  F10  1  0.781  0.328  0.031  1.0
  F  F11  1  0.125  0.294  0.398  1.0
  F  F12  1  0.636  0.203  0.403  1.0
  F  F13  1  0.388  0.814  0.572  1.0
  F  F14  1  0.887  0.674  0.623  1.0
  F  F15  1  0.520  0.328  0.726  1.0
  F  F16  1  0.141  0.670  0.920  1.0
  F  F17  1  0.998  0.204  0.731  1.0
  F  F18  1  0.676  0.829  0.909  1.0
[/CIF]
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