The material described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(9) atom to form MgOF5 octahedra that share  a cornercorner with one Cu(2)OF5 octahedra, corners with two equivalent Cu(5)F6 octahedra, edges with two equivalent Cu(3)OF5 octahedra, and  a faceface with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(3), and one F(9) atom. 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  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Cu(6)F6 octahedra, corners with two equivalent Cu(3)OF5 octahedra,  an edgeedge with one Cu(5)F6 octahedra, and  a faceface with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. 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 CuOF5 octahedra that share corners with two equivalent Cu(5)F6 octahedra, corners with two equivalent Cu(2)OF5 octahedra,  an edgeedge with one Cu(6)F6 octahedra, and edges with two equivalent Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(1), one F(2), one F(5), and one F(7) atom. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form distorted CuF6 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Cu(3)OF5 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 41-62°. 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 four equivalent Cu(5)F6 octahedra, and  an edgeedge with one Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. O(1) is bonded to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom to form distorted OMgCu3 trigonal pyramids that share  a cornercorner with one F(1)MgCu3 trigonal pyramid and  an edgeedge with one F(1)MgCu3 trigonal pyramid. There are eleven inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form distorted FMgCu3 trigonal pyramids that share  a cornercorner with one O(1)MgCu3 trigonal pyramid and  an edgeedge with one O(1)MgCu3 trigonal pyramid. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(2) 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(5) atom. In the fifth F site, F(5) is bonded in a 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 3-coordinate geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a 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 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped 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 card [CIF]
data_MgCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.619
_cell_length_b   5.023
_cell_length_c   8.155
_cell_angle_alpha   91.059
_cell_angle_beta   93.522
_cell_angle_gamma   90.562
_symmetry_Int_Tables_number   1
_cell_volume   229.674
_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  0.144  0.473  0.184  1.0
  Cu  Cu1  1  0.007  1.000  0.982  1.0
  Cu  Cu2  1  0.541  0.539  0.006  1.0
  Cu  Cu3  1  0.345  0.959  0.329  1.0
  Cu  Cu4  1  0.713  0.573  0.391  1.0
  Cu  Cu5  1  0.200  0.488  0.665  1.0
  Cu  Cu6  1  0.683  0.022  0.667  1.0
  O  O7  1  0.483  0.652  0.228  1.0
  F  F8  1  0.297  0.161  0.084  1.0
  F  F9  1  0.992  0.787  0.265  1.0
  F  F10  1  0.843  0.320  0.074  1.0
  F  F11  1  0.170  0.283  0.392  1.0
  F  F12  1  0.644  0.188  0.452  1.0
  F  F13  1  0.397  0.790  0.585  1.0
  F  F14  1  0.908  0.657  0.586  1.0
  F  F15  1  0.488  0.359  0.783  1.0
  F  F16  1  0.183  0.665  0.959  1.0
  F  F17  1  0.003  0.188  0.735  1.0
  F  F18  1  0.709  0.856  0.885  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(1), one F(2), one F(3), one F(4), and one F(9) atom to form MgOF5 octahedra that share  a cornercorner with one Cu(2)OF5 octahedra, corners with two equivalent Cu(5)F6 octahedra, edges with two equivalent Cu(3)OF5 octahedra, and  a faceface with one Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(3), and one F(9) atom. 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  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Cu(6)F6 octahedra, corners with two equivalent Cu(3)OF5 octahedra,  an edgeedge with one Cu(5)F6 octahedra, and  a faceface with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. 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 CuOF5 octahedra that share corners with two equivalent Cu(5)F6 octahedra, corners with two equivalent Cu(2)OF5 octahedra,  an edgeedge with one Cu(6)F6 octahedra, and edges with two equivalent Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(1), one F(2), one F(5), and one F(7) atom. In the fifth Cu site, Cu(5) is bonded to one F(10), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form distorted CuF6 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Cu(3)OF5 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 41-62°. 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 four equivalent Cu(5)F6 octahedra, and  an edgeedge with one Cu(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. O(1) is bonded to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom to form distorted OMgCu3 trigonal pyramids that share  a cornercorner with one F(1)MgCu3 trigonal pyramid and  an edgeedge with one F(1)MgCu3 trigonal pyramid. There are eleven inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form distorted FMgCu3 trigonal pyramids that share  a cornercorner with one O(1)MgCu3 trigonal pyramid and  an edgeedge with one O(1)MgCu3 trigonal pyramid. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(2) 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(5) atom. In the fifth F site, F(5) is bonded in a 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 3-coordinate geometry to one Cu(3), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Cu(4), one Cu(5), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a 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 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(5) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped 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 card [CIF]
data_MgCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.619
_cell_length_b   5.023
_cell_length_c   8.155
_cell_angle_alpha   91.059
_cell_angle_beta   93.522
_cell_angle_gamma   90.562
_symmetry_Int_Tables_number   1
_cell_volume   229.674
_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  0.144  0.473  0.184  1.0
  Cu  Cu1  1  0.007  1.000  0.982  1.0
  Cu  Cu2  1  0.541  0.539  0.006  1.0
  Cu  Cu3  1  0.345  0.959  0.329  1.0
  Cu  Cu4  1  0.713  0.573  0.391  1.0
  Cu  Cu5  1  0.200  0.488  0.665  1.0
  Cu  Cu6  1  0.683  0.022  0.667  1.0
  O  O7  1  0.483  0.652  0.228  1.0
  F  F8  1  0.297  0.161  0.084  1.0
  F  F9  1  0.992  0.787  0.265  1.0
  F  F10  1  0.843  0.320  0.074  1.0
  F  F11  1  0.170  0.283  0.392  1.0
  F  F12  1  0.644  0.188  0.452  1.0
  F  F13  1  0.397  0.790  0.585  1.0
  F  F14  1  0.908  0.657  0.586  1.0
  F  F15  1  0.488  0.359  0.783  1.0
  F  F16  1  0.183  0.665  0.959  1.0
  F  F17  1  0.003  0.188  0.735  1.0
  F  F18  1  0.709  0.856  0.885  1.0
[/CIF]
.