The material described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(10), one F(11), one F(6), one F(8), and one F(9) atom to form MgF6 octahedra that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Cu(5)F5 trigonal bipyramid, corners with two equivalent Cu(1)OF4 trigonal bipyramids,  an edgeedge with one Cu(5)F5 trigonal bipyramid, and  a faceface with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(11), one F(2), one F(3), and one F(9) atom to form CuOF4 trigonal bipyramids that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Mg(1)F6 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-65°. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(1), one F(3), and one F(9) atom. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(2), one F(4), 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(6)F6 octahedra,  a cornercorner with one Cu(1)OF4 trigonal bipyramid,  an edgeedge with one Cu(5)F5 trigonal bipyramid, and  an edgeedge with one Cu(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-57°. 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 four equivalent Cu(6)F6 octahedra,  an edgeedge with one Mg(1)F6 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 27-74°. 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 distorted CuF6 octahedra that share  a cornercorner with one Mg(1)F6 octahedra, corners with two equivalent Cu(4)OF5 octahedra,  a cornercorner with one Cu(1)OF4 trigonal bipyramid, corners with four equivalent Cu(5)F5 trigonal bipyramids, and  a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. O(1) is bonded in a tetrahedral geometry to one Cu(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 bent 120 degrees geometry to one Mg(1) and one Cu(2) atom. In the second F site, F(2) is bonded in a 2-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 distorted trigonal planar 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 Cu(3), one Cu(4), 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 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 Cu(4), 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 non-coplanar 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 trigonal planar geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), 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   5.487
_cell_length_b   5.150
_cell_length_c   8.436
_cell_angle_alpha   92.064
_cell_angle_beta   92.457
_cell_angle_gamma   82.974
_symmetry_Int_Tables_number   1
_cell_volume   236.262
_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  0.307  0.013  0.834  1.0
  Cu  Cu1  1  0.857  0.852  0.074  1.0
  Cu  Cu2  1  0.435  0.507  0.086  1.0
  Cu  Cu3  1  0.373  0.007  0.313  1.0
  Cu  Cu4  1  0.830  0.496  0.324  1.0
  Cu  Cu5  1  0.182  0.499  0.638  1.0
  Cu  Cu6  1  0.717  0.015  0.640  1.0
  O  O7  1  0.601  0.751  0.210  1.0
  F  F8  1  0.271  0.210  0.035  1.0
  F  F9  1  0.110  0.802  0.246  1.0
  F  F10  1  0.754  0.281  0.121  1.0
  F  F11  1  0.136  0.285  0.392  1.0
  F  F12  1  0.628  0.174  0.425  1.0
  F  F13  1  0.357  0.806  0.625  1.0
  F  F14  1  0.880  0.686  0.540  1.0
  F  F15  1  0.472  0.299  0.737  1.0
  F  F16  1  0.172  0.728  0.939  1.0
  F  F17  1  0.014  0.207  0.723  1.0
  F  F18  1  0.666  0.869  0.873  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 F(1), one F(10), one F(11), one F(6), one F(8), and one F(9) atom to form MgF6 octahedra that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Cu(5)F5 trigonal bipyramid, corners with two equivalent Cu(1)OF4 trigonal bipyramids,  an edgeedge with one Cu(5)F5 trigonal bipyramid, and  a faceface with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one F(11), one F(2), one F(3), and one F(9) atom to form CuOF4 trigonal bipyramids that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Mg(1)F6 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-65°. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(1), one F(3), and one F(9) atom. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(2), one F(4), 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(6)F6 octahedra,  a cornercorner with one Cu(1)OF4 trigonal bipyramid,  an edgeedge with one Cu(5)F5 trigonal bipyramid, and  an edgeedge with one Cu(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-57°. 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 four equivalent Cu(6)F6 octahedra,  an edgeedge with one Mg(1)F6 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 27-74°. 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 distorted CuF6 octahedra that share  a cornercorner with one Mg(1)F6 octahedra, corners with two equivalent Cu(4)OF5 octahedra,  a cornercorner with one Cu(1)OF4 trigonal bipyramid, corners with four equivalent Cu(5)F5 trigonal bipyramids, and  a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. O(1) is bonded in a tetrahedral geometry to one Cu(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 bent 120 degrees geometry to one Mg(1) and one Cu(2) atom. In the second F site, F(2) is bonded in a 2-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 distorted trigonal planar 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 Cu(3), one Cu(4), 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 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 Cu(4), 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 non-coplanar 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 trigonal planar geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), 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   5.487
_cell_length_b   5.150
_cell_length_c   8.436
_cell_angle_alpha   92.064
_cell_angle_beta   92.457
_cell_angle_gamma   82.974
_symmetry_Int_Tables_number   1
_cell_volume   236.262
_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  0.307  0.013  0.834  1.0
  Cu  Cu1  1  0.857  0.852  0.074  1.0
  Cu  Cu2  1  0.435  0.507  0.086  1.0
  Cu  Cu3  1  0.373  0.007  0.313  1.0
  Cu  Cu4  1  0.830  0.496  0.324  1.0
  Cu  Cu5  1  0.182  0.499  0.638  1.0
  Cu  Cu6  1  0.717  0.015  0.640  1.0
  O  O7  1  0.601  0.751  0.210  1.0
  F  F8  1  0.271  0.210  0.035  1.0
  F  F9  1  0.110  0.802  0.246  1.0
  F  F10  1  0.754  0.281  0.121  1.0
  F  F11  1  0.136  0.285  0.392  1.0
  F  F12  1  0.628  0.174  0.425  1.0
  F  F13  1  0.357  0.806  0.625  1.0
  F  F14  1  0.880  0.686  0.540  1.0
  F  F15  1  0.472  0.299  0.737  1.0
  F  F16  1  0.172  0.728  0.939  1.0
  F  F17  1  0.014  0.207  0.723  1.0
  F  F18  1  0.666  0.869  0.873  1.0
[/CIF]
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