The material described by MgCu6OF11 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(10), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form MgF6 octahedra that share  a cornercorner with one Cu(6)F6 octahedra, corners with two equivalent Cu(3)OF3 tetrahedra, edges with two equivalent Cu(5)F6 octahedra, and  a faceface with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like 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 CuOF5 octahedra that share corners with two equivalent Cu(6)F6 octahedra, corners with two equivalent Cu(3)OF3 tetrahedra, and  an edgeedge with one Cu(5)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), and one F(5) atom to form distorted CuOF3 tetrahedra that share  a cornercorner with one Cu(6)F6 octahedra, corners with two equivalent Mg(1)F6 octahedra, and corners with two equivalent Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-77°. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), one F(4), 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 four equivalent Cu(6)F6 octahedra,  an edgeedge with one Cu(2)OF5 octahedra, and edges with two equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. 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(2)OF5 octahedra, corners with four equivalent Cu(5)F6 octahedra,  a cornercorner with one Cu(3)OF3 tetrahedra, and  a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. O(1) is bonded in a trigonal non-coplanar geometry to 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 Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a 4-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 T-shaped 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 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 3-coordinate geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), 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 distorted T-shaped 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 Mg(1), one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a 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   5.593
_cell_length_b   5.253
_cell_length_c   8.192
_cell_angle_alpha   90.672
_cell_angle_beta   96.147
_cell_angle_gamma   90.037
_symmetry_Int_Tables_number   1
_cell_volume   239.292
_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  0.015  0.007  0.502  1.0
  Cu  Cu1  1  0.997  0.995  0.005  1.0
  Cu  Cu2  1  0.506  0.507  0.010  1.0
  Cu  Cu3  1  0.448  0.945  0.256  1.0
  Cu  Cu4  1  0.863  0.506  0.302  1.0
  Cu  Cu5  1  0.145  0.523  0.694  1.0
  Cu  Cu6  1  0.618  0.027  0.691  1.0
  O  O7  1  0.569  0.629  0.223  1.0
  F  F8  1  0.288  0.175  0.090  1.0
  F  F9  1  0.066  0.838  0.292  1.0
  F  F10  1  0.811  0.273  0.083  1.0
  F  F11  1  0.128  0.331  0.425  1.0
  F  F12  1  0.664  0.115  0.439  1.0
  F  F13  1  0.315  0.854  0.614  1.0
  F  F14  1  0.865  0.694  0.581  1.0
  F  F15  1  0.442  0.359  0.787  1.0
  F  F16  1  0.184  0.707  0.940  1.0
  F  F17  1  0.950  0.189  0.716  1.0
  F  F18  1  0.702  0.840  0.905  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(10), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form MgF6 octahedra that share  a cornercorner with one Cu(6)F6 octahedra, corners with two equivalent Cu(3)OF3 tetrahedra, edges with two equivalent Cu(5)F6 octahedra, and  a faceface with one Cu(6)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like 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 CuOF5 octahedra that share corners with two equivalent Cu(6)F6 octahedra, corners with two equivalent Cu(3)OF3 tetrahedra, and  an edgeedge with one Cu(5)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the third Cu site, Cu(3) is bonded to one O(1), one F(1), one F(2), and one F(5) atom to form distorted CuOF3 tetrahedra that share  a cornercorner with one Cu(6)F6 octahedra, corners with two equivalent Mg(1)F6 octahedra, and corners with two equivalent Cu(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-77°. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), one F(4), 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 four equivalent Cu(6)F6 octahedra,  an edgeedge with one Cu(2)OF5 octahedra, and edges with two equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. 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(2)OF5 octahedra, corners with four equivalent Cu(5)F6 octahedra,  a cornercorner with one Cu(3)OF3 tetrahedra, and  a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-53°. O(1) is bonded in a trigonal non-coplanar geometry to 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 Cu(1), one Cu(2), and one Cu(3) atom. In the second F site, F(2) is bonded in a 4-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 T-shaped 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 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 3-coordinate geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Cu(5), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), 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 distorted T-shaped 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 Mg(1), one Cu(1), one Cu(5), and one Cu(6) atom. In the eleventh F site, F(11) is bonded in a 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   5.593
_cell_length_b   5.253
_cell_length_c   8.192
_cell_angle_alpha   90.672
_cell_angle_beta   96.147
_cell_angle_gamma   90.037
_symmetry_Int_Tables_number   1
_cell_volume   239.292
_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  0.015  0.007  0.502  1.0
  Cu  Cu1  1  0.997  0.995  0.005  1.0
  Cu  Cu2  1  0.506  0.507  0.010  1.0
  Cu  Cu3  1  0.448  0.945  0.256  1.0
  Cu  Cu4  1  0.863  0.506  0.302  1.0
  Cu  Cu5  1  0.145  0.523  0.694  1.0
  Cu  Cu6  1  0.618  0.027  0.691  1.0
  O  O7  1  0.569  0.629  0.223  1.0
  F  F8  1  0.288  0.175  0.090  1.0
  F  F9  1  0.066  0.838  0.292  1.0
  F  F10  1  0.811  0.273  0.083  1.0
  F  F11  1  0.128  0.331  0.425  1.0
  F  F12  1  0.664  0.115  0.439  1.0
  F  F13  1  0.315  0.854  0.614  1.0
  F  F14  1  0.865  0.694  0.581  1.0
  F  F15  1  0.442  0.359  0.787  1.0
  F  F16  1  0.184  0.707  0.940  1.0
  F  F17  1  0.950  0.189  0.716  1.0
  F  F18  1  0.702  0.840  0.905  1.0
[/CIF]
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