The material described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form MgOF5 octahedra that share  a cornercorner with one Cu(4)OF4 square pyramid,  a cornercorner with one Cu(5)F5 trigonal bipyramid,  a cornercorner with one Cu(6)F5 trigonal bipyramid,  a cornercorner with one Cu(3)OF4 trigonal bipyramid,  an edgeedge with one Cu(4)OF4 square pyramid,  an edgeedge with one Cu(5)F5 trigonal bipyramid,  an edgeedge with one Cu(6)F5 trigonal bipyramid, and  an edgeedge with one Cu(3)OF4 trigonal bipyramid. 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)OF4 square pyramids, corners with two equivalent Cu(5)F5 trigonal bipyramids,  an edgeedge with one Cu(6)F5 trigonal bipyramid, and  an edgeedge with one Cu(3)OF4 trigonal bipyramid. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(11), one F(3), 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), and one F(5) atom to form distorted CuOF4 trigonal bipyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with four equivalent Cu(4)OF4 square pyramids,  an edgeedge with one Mg(1)OF5 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(3), one F(4), and one F(5) atom to form CuOF4 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(3)OF4 trigonal bipyramids, and  an edgeedge with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. 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 CuF5 trigonal bipyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(6)F5 trigonal bipyramids, and  an edgeedge with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), 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)OF5 octahedra, corners with four equivalent Cu(5)F5 trigonal bipyramids,  an edgeedge with one Mg(1)OF5 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 74°. O(1) is bonded in a distorted trigonal pyramidal 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 Cu(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(3), and one Cu(4) 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 trigonal planar geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Mg(1), 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 distorted trigonal planar 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   5.437
_cell_length_b   4.994
_cell_length_c   8.570
_cell_angle_alpha   90.752
_cell_angle_beta   93.726
_cell_angle_gamma   90.946
_symmetry_Int_Tables_number   1
_cell_volume   232.135
_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  0.498  0.495  0.492  1.0
  Cu  Cu1  1  0.012  0.007  0.005  1.0
  Cu  Cu2  1  0.484  0.565  0.061  1.0
  Cu  Cu3  1  0.420  0.988  0.302  1.0
  Cu  Cu4  1  0.906  0.493  0.302  1.0
  Cu  Cu5  1  0.092  0.505  0.701  1.0
  Cu  Cu6  1  0.607  0.981  0.710  1.0
  O  O7  1  0.596  0.663  0.276  1.0
  F  F8  1  0.313  0.218  0.074  1.0
  F  F9  1  0.113  0.797  0.245  1.0
  F  F10  1  0.825  0.279  0.094  1.0
  F  F11  1  0.211  0.305  0.385  1.0
  F  F12  1  0.694  0.195  0.416  1.0
  F  F13  1  0.313  0.782  0.594  1.0
  F  F14  1  0.789  0.673  0.609  1.0
  F  F15  1  0.412  0.311  0.697  1.0
  F  F16  1  0.203  0.720  0.917  1.0
  F  F17  1  0.910  0.191  0.762  1.0
  F  F18  1  0.702  0.804  0.944  1.0
[/CIF]
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The material described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form MgOF5 octahedra that share  a cornercorner with one Cu(4)OF4 square pyramid,  a cornercorner with one Cu(5)F5 trigonal bipyramid,  a cornercorner with one Cu(6)F5 trigonal bipyramid,  a cornercorner with one Cu(3)OF4 trigonal bipyramid,  an edgeedge with one Cu(4)OF4 square pyramid,  an edgeedge with one Cu(5)F5 trigonal bipyramid,  an edgeedge with one Cu(6)F5 trigonal bipyramid, and  an edgeedge with one Cu(3)OF4 trigonal bipyramid. 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)OF4 square pyramids, corners with two equivalent Cu(5)F5 trigonal bipyramids,  an edgeedge with one Cu(6)F5 trigonal bipyramid, and  an edgeedge with one Cu(3)OF4 trigonal bipyramid. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(11), one F(3), 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), and one F(5) atom to form distorted CuOF4 trigonal bipyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with four equivalent Cu(4)OF4 square pyramids,  an edgeedge with one Mg(1)OF5 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(2), one F(3), one F(4), and one F(5) atom to form CuOF4 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(3)OF4 trigonal bipyramids, and  an edgeedge with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. 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 CuF5 trigonal bipyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(6)F5 trigonal bipyramids, and  an edgeedge with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the sixth Cu site, Cu(6) is bonded to one F(10), one F(11), 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)OF5 octahedra, corners with four equivalent Cu(5)F5 trigonal bipyramids,  an edgeedge with one Mg(1)OF5 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 74°. O(1) is bonded in a distorted trigonal pyramidal 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 Cu(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Cu(3), and one Cu(4) 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 trigonal planar geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Mg(1), 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 distorted trigonal planar 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   5.437
_cell_length_b   4.994
_cell_length_c   8.570
_cell_angle_alpha   90.752
_cell_angle_beta   93.726
_cell_angle_gamma   90.946
_symmetry_Int_Tables_number   1
_cell_volume   232.135
_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  0.498  0.495  0.492  1.0
  Cu  Cu1  1  0.012  0.007  0.005  1.0
  Cu  Cu2  1  0.484  0.565  0.061  1.0
  Cu  Cu3  1  0.420  0.988  0.302  1.0
  Cu  Cu4  1  0.906  0.493  0.302  1.0
  Cu  Cu5  1  0.092  0.505  0.701  1.0
  Cu  Cu6  1  0.607  0.981  0.710  1.0
  O  O7  1  0.596  0.663  0.276  1.0
  F  F8  1  0.313  0.218  0.074  1.0
  F  F9  1  0.113  0.797  0.245  1.0
  F  F10  1  0.825  0.279  0.094  1.0
  F  F11  1  0.211  0.305  0.385  1.0
  F  F12  1  0.694  0.195  0.416  1.0
  F  F13  1  0.313  0.782  0.594  1.0
  F  F14  1  0.789  0.673  0.609  1.0
  F  F15  1  0.412  0.311  0.697  1.0
  F  F16  1  0.203  0.720  0.917  1.0
  F  F17  1  0.910  0.191  0.762  1.0
  F  F18  1  0.702  0.804  0.944  1.0
[/CIF]
.