The material structure described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(1), one F(11), one F(2), one F(3), and one F(5) atom to form MgOF5 octahedra that share  a cornercorner with one Cu(1)F5 square pyramid,  a cornercorner with one Cu(3)OF4 square pyramid, edges with two equivalent Cu(2)OF5 octahedra, edges with two equivalent Cu(4)OF5 octahedra,  an edgeedge with one Cu(1)F5 square pyramid, and  an edgeedge with one Cu(3)OF4 square pyramid. 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 CuF5 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra,  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Cu(5)F6 octahedra, corners with four equivalent Cu(2)OF5 octahedra, and  an edgeedge with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-60°. 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 CuOF5 octahedra that share  a cornercorner with one Cu(3)OF4 square pyramid, corners with four equivalent Cu(1)F5 square pyramids,  an edgeedge with one Cu(5)F6 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and edges with two equivalent Mg(1)OF5 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted CuOF4 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra,  a cornercorner with one Cu(2)OF5 octahedra, corners with two equivalent Cu(5)F6 octahedra, corners with four equivalent Cu(4)OF5 octahedra, and  an edgeedge with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 28-65°. 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  a cornercorner with one Cu(1)F5 square pyramid, corners with four equivalent Cu(3)OF4 square pyramids,  an edgeedge with one Cu(5)F6 octahedra,  an edgeedge with one Cu(2)OF5 octahedra, and edges with two equivalent Mg(1)OF5 octahedra. 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 CuF6 octahedra that share corners with two equivalent Cu(1)F5 square pyramids, corners with two equivalent Cu(3)OF4 square pyramids,  an edgeedge with one Cu(2)OF5 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. In the sixth Cu site, Cu(6) is bonded in a distorted rectangular see-saw-like 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 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 distorted trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a 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 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 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 distorted 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 distorted 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 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 4-coordinate geometry to one Mg(1), 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   5.580
_cell_length_b   4.995
_cell_length_c   8.318
_cell_angle_alpha   94.374
_cell_angle_beta   95.994
_cell_angle_gamma   85.144
_symmetry_Int_Tables_number   1
_cell_volume   229.212
_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  0.667  0.999  0.163  1.0
  Cu  Cu1  1  0.041  0.026  0.962  1.0
  Cu  Cu2  1  0.494  0.517  0.006  1.0
  Cu  Cu3  1  0.291  0.940  0.348  1.0
  Cu  Cu4  1  0.786  0.514  0.346  1.0
  Cu  Cu5  1  0.167  0.495  0.656  1.0
  Cu  Cu6  1  0.663  0.010  0.666  1.0
  O  O7  1  0.506  0.688  0.230  1.0
  F  F8  1  0.342  0.170  0.074  1.0
  F  F9  1  0.976  0.806  0.253  1.0
  F  F10  1  0.829  0.294  0.082  1.0
  F  F11  1  0.108  0.298  0.430  1.0
  F  F12  1  0.614  0.183  0.380  1.0
  F  F13  1  0.389  0.817  0.582  1.0
  F  F14  1  0.873  0.713  0.583  1.0
  F  F15  1  0.463  0.307  0.762  1.0
  F  F16  1  0.204  0.697  0.881  1.0
  F  F17  1  0.942  0.202  0.740  1.0
  F  F18  1  0.721  0.824  0.944  1.0
[/CIF]
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The material structure described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(1), one F(11), one F(2), one F(3), and one F(5) atom to form MgOF5 octahedra that share  a cornercorner with one Cu(1)F5 square pyramid,  a cornercorner with one Cu(3)OF4 square pyramid, edges with two equivalent Cu(2)OF5 octahedra, edges with two equivalent Cu(4)OF5 octahedra,  an edgeedge with one Cu(1)F5 square pyramid, and  an edgeedge with one Cu(3)OF4 square pyramid. 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 CuF5 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra,  a cornercorner with one Cu(4)OF5 octahedra, corners with two equivalent Cu(5)F6 octahedra, corners with four equivalent Cu(2)OF5 octahedra, and  an edgeedge with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-60°. 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 CuOF5 octahedra that share  a cornercorner with one Cu(3)OF4 square pyramid, corners with four equivalent Cu(1)F5 square pyramids,  an edgeedge with one Cu(5)F6 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and edges with two equivalent Mg(1)OF5 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted CuOF4 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra,  a cornercorner with one Cu(2)OF5 octahedra, corners with two equivalent Cu(5)F6 octahedra, corners with four equivalent Cu(4)OF5 octahedra, and  an edgeedge with one Mg(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 28-65°. 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  a cornercorner with one Cu(1)F5 square pyramid, corners with four equivalent Cu(3)OF4 square pyramids,  an edgeedge with one Cu(5)F6 octahedra,  an edgeedge with one Cu(2)OF5 octahedra, and edges with two equivalent Mg(1)OF5 octahedra. 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 CuF6 octahedra that share corners with two equivalent Cu(1)F5 square pyramids, corners with two equivalent Cu(3)OF4 square pyramids,  an edgeedge with one Cu(2)OF5 octahedra, and  an edgeedge with one Cu(4)OF5 octahedra. In the sixth Cu site, Cu(6) is bonded in a distorted rectangular see-saw-like 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 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 distorted trigonal planar geometry to one Mg(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(3), and one Cu(4) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(4) atom. In the fourth F site, F(4) is bonded in a 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 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 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 distorted 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 distorted 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 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 4-coordinate geometry to one Mg(1), 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   5.580
_cell_length_b   4.995
_cell_length_c   8.318
_cell_angle_alpha   94.374
_cell_angle_beta   95.994
_cell_angle_gamma   85.144
_symmetry_Int_Tables_number   1
_cell_volume   229.212
_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  0.667  0.999  0.163  1.0
  Cu  Cu1  1  0.041  0.026  0.962  1.0
  Cu  Cu2  1  0.494  0.517  0.006  1.0
  Cu  Cu3  1  0.291  0.940  0.348  1.0
  Cu  Cu4  1  0.786  0.514  0.346  1.0
  Cu  Cu5  1  0.167  0.495  0.656  1.0
  Cu  Cu6  1  0.663  0.010  0.666  1.0
  O  O7  1  0.506  0.688  0.230  1.0
  F  F8  1  0.342  0.170  0.074  1.0
  F  F9  1  0.976  0.806  0.253  1.0
  F  F10  1  0.829  0.294  0.082  1.0
  F  F11  1  0.108  0.298  0.430  1.0
  F  F12  1  0.614  0.183  0.380  1.0
  F  F13  1  0.389  0.817  0.582  1.0
  F  F14  1  0.873  0.713  0.583  1.0
  F  F15  1  0.463  0.307  0.762  1.0
  F  F16  1  0.204  0.697  0.881  1.0
  F  F17  1  0.942  0.202  0.740  1.0
  F  F18  1  0.721  0.824  0.944  1.0
[/CIF]
.