The compound described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form distorted MgOF5 pentagonal pyramids that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Cu(3)OF4 trigonal bipyramid,  an edgeedge with one Cu(6)F6 octahedra,  an edgeedge with one Cu(5)F5 square pyramid, and  an edgeedge with one Cu(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. 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(3), and one F(9) atom to form distorted CuF5 square pyramids that share corners with two equivalent Cu(5)F5 square pyramids, corners with two equivalent Cu(3)OF4 trigonal bipyramids, and  an edgeedge with one Cu(6)F6 octahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(11), one F(3), one F(8), 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(3), and one F(5) atom to form CuOF4 trigonal bipyramids that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Mg(1)OF5 pentagonal pyramid, corners with two equivalent Cu(1)F5 square pyramids, and  an edgeedge with one Mg(1)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles are 63°. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), 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(8), and one F(9) atom to form distorted CuF5 square pyramids that share corners with three equivalent Cu(6)F6 octahedra, corners with two equivalent Cu(1)F5 square pyramids, and  an edgeedge with one Mg(1)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 39-47°. 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)OF5 pentagonal pyramid, corners with three equivalent Cu(5)F5 square pyramids,  a cornercorner with one Cu(3)OF4 trigonal bipyramid,  an edgeedge with one Mg(1)OF5 pentagonal pyramid, and  an edgeedge with one Cu(1)F5 square pyramid. 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 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 T-shaped geometry to one Mg(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), one Cu(3), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Cu(4), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Mg(1), 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 3-coordinate geometry to one Mg(1), one Cu(4), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a 3-coordinate 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 Crystallographic Information File (CIF) [CIF]
data_MgCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.096
_cell_length_c   8.248
_cell_angle_alpha   94.106
_cell_angle_beta   96.757
_cell_angle_gamma   95.900
_symmetry_Int_Tables_number   1
_cell_volume   236.826
_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  0.426  0.562  0.420  1.0
  Cu  Cu1  1  0.993  0.979  0.002  1.0
  Cu  Cu2  1  0.517  0.485  0.000  1.0
  Cu  Cu3  1  0.499  0.971  0.203  1.0
  Cu  Cu4  1  0.885  0.524  0.316  1.0
  Cu  Cu5  1  0.105  0.523  0.694  1.0
  Cu  Cu6  1  0.613  0.029  0.676  1.0
  O  O7  1  0.614  0.644  0.215  1.0
  F  F8  1  0.287  0.212  0.090  1.0
  F  F9  1  0.196  0.755  0.274  1.0
  F  F10  1  0.805  0.184  0.132  1.0
  F  F11  1  0.111  0.364  0.466  1.0
  F  F12  1  0.568  0.232  0.423  1.0
  F  F13  1  0.321  0.793  0.609  1.0
  F  F14  1  0.740  0.746  0.547  1.0
  F  F15  1  0.444  0.292  0.785  1.0
  F  F16  1  0.173  0.720  0.908  1.0
  F  F17  1  0.910  0.231  0.763  1.0
  F  F18  1  0.706  0.769  0.905  1.0
[/CIF]
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The compound described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form distorted MgOF5 pentagonal pyramids that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Cu(3)OF4 trigonal bipyramid,  an edgeedge with one Cu(6)F6 octahedra,  an edgeedge with one Cu(5)F5 square pyramid, and  an edgeedge with one Cu(3)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. 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(3), and one F(9) atom to form distorted CuF5 square pyramids that share corners with two equivalent Cu(5)F5 square pyramids, corners with two equivalent Cu(3)OF4 trigonal bipyramids, and  an edgeedge with one Cu(6)F6 octahedra. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(11), one F(3), one F(8), 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(3), and one F(5) atom to form CuOF4 trigonal bipyramids that share  a cornercorner with one Cu(6)F6 octahedra,  a cornercorner with one Mg(1)OF5 pentagonal pyramid, corners with two equivalent Cu(1)F5 square pyramids, and  an edgeedge with one Mg(1)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles are 63°. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), 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(8), and one F(9) atom to form distorted CuF5 square pyramids that share corners with three equivalent Cu(6)F6 octahedra, corners with two equivalent Cu(1)F5 square pyramids, and  an edgeedge with one Mg(1)OF5 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 39-47°. 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)OF5 pentagonal pyramid, corners with three equivalent Cu(5)F5 square pyramids,  a cornercorner with one Cu(3)OF4 trigonal bipyramid,  an edgeedge with one Mg(1)OF5 pentagonal pyramid, and  an edgeedge with one Cu(1)F5 square pyramid. 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 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 T-shaped geometry to one Mg(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), one Cu(3), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Cu(4), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Mg(1), 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 3-coordinate geometry to one Mg(1), one Cu(4), and one Cu(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(5), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a 3-coordinate 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 Crystallographic Information File (CIF) [CIF]
data_MgCu6OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.096
_cell_length_c   8.248
_cell_angle_alpha   94.106
_cell_angle_beta   96.757
_cell_angle_gamma   95.900
_symmetry_Int_Tables_number   1
_cell_volume   236.826
_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  0.426  0.562  0.420  1.0
  Cu  Cu1  1  0.993  0.979  0.002  1.0
  Cu  Cu2  1  0.517  0.485  0.000  1.0
  Cu  Cu3  1  0.499  0.971  0.203  1.0
  Cu  Cu4  1  0.885  0.524  0.316  1.0
  Cu  Cu5  1  0.105  0.523  0.694  1.0
  Cu  Cu6  1  0.613  0.029  0.676  1.0
  O  O7  1  0.614  0.644  0.215  1.0
  F  F8  1  0.287  0.212  0.090  1.0
  F  F9  1  0.196  0.755  0.274  1.0
  F  F10  1  0.805  0.184  0.132  1.0
  F  F11  1  0.111  0.364  0.466  1.0
  F  F12  1  0.568  0.232  0.423  1.0
  F  F13  1  0.321  0.793  0.609  1.0
  F  F14  1  0.740  0.746  0.547  1.0
  F  F15  1  0.444  0.292  0.785  1.0
  F  F16  1  0.173  0.720  0.908  1.0
  F  F17  1  0.910  0.231  0.763  1.0
  F  F18  1  0.706  0.769  0.905  1.0
[/CIF]
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