The structure described by MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(4), one F(2), and one F(6) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Co(5)O3F tetrahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with four equivalent Co(3)O2F4 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(6), one F(3), and one F(4) atom to form CoO4F2 octahedra that share corners with four equivalent Co(4)O3F3 octahedra and edges with two equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Co site, Co(2) is bonded to one O(3), one O(5), two equivalent F(1), and two equivalent F(5) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(5)O3F tetrahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Co site, Co(3) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(6) atoms to form CoO2F4 octahedra that share  a cornercorner with one Co(5)O3F tetrahedra, edges with two equivalent Co(3)O2F4 octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. In the fourth Co site, Co(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the fifth Co site, Co(5) is bonded to one O(4), two equivalent O(3), and one F(5) atom to form CoO3F tetrahedra that share  a cornercorner with one Co(3)O2F4 octahedra, corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Co(2)O2F4 octahedra, and corners with two equivalent Co(5)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the sixth Co site, Co(6) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(6) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Co(3), and two equivalent Co(6) atoms to form distorted edge-sharing OMg2Co3 trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(5) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1), one Co(3), and one Co(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Co(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(6) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Co(5) and two equivalent Co(2) atoms. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(6), and two equivalent Co(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.110
_cell_length_b   14.107
_cell_length_c   3.024
_cell_angle_alpha   84.473
_cell_angle_beta   89.631
_cell_angle_gamma   95.047
_symmetry_Int_Tables_number   1
_cell_volume   216.098
_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  0.433  0.660  0.688  1.0
  Co  Co1  1  0.993  0.009  0.010  1.0
  Co  Co2  1  0.076  0.317  0.874  1.0
  Co  Co3  1  0.933  0.682  0.172  1.0
  Co  Co4  1  0.591  0.165  0.413  1.0
  Co  Co5  1  0.571  0.461  0.314  1.0
  Co  Co6  1  0.376  0.857  0.590  1.0
  O  O7  1  0.116  0.936  0.543  1.0
  O  O8  1  0.288  0.760  0.136  1.0
  O  O9  1  0.399  0.414  0.823  1.0
  O  O10  1  0.593  0.593  0.217  1.0
  O  O11  1  0.751  0.231  0.917  1.0
  O  O12  1  0.856  0.071  0.485  1.0
  F  F13  1  0.257  0.250  0.395  1.0
  F  F14  1  0.077  0.600  0.708  1.0
  F  F15  1  0.371  0.093  0.944  1.0
  F  F16  1  0.603  0.914  0.061  1.0
  F  F17  1  0.904  0.402  0.340  1.0
  F  F18  1  0.757  0.754  0.641  1.0
[/CIF]
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The structure described by MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(4), one F(2), and one F(6) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Co(5)O3F tetrahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with four equivalent Co(3)O2F4 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(6), one F(3), and one F(4) atom to form CoO4F2 octahedra that share corners with four equivalent Co(4)O3F3 octahedra and edges with two equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Co site, Co(2) is bonded to one O(3), one O(5), two equivalent F(1), and two equivalent F(5) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(5)O3F tetrahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Co site, Co(3) is bonded to one O(2), one O(4), two equivalent F(2), and two equivalent F(6) atoms to form CoO2F4 octahedra that share  a cornercorner with one Co(5)O3F tetrahedra, edges with two equivalent Co(3)O2F4 octahedra, and edges with four equivalent Mg(1)O4F2 octahedra. In the fourth Co site, Co(4) is bonded to one O(6), two equivalent O(5), one F(1), and two equivalent F(3) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the fifth Co site, Co(5) is bonded to one O(4), two equivalent O(3), and one F(5) atom to form CoO3F tetrahedra that share  a cornercorner with one Co(3)O2F4 octahedra, corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Co(2)O2F4 octahedra, and corners with two equivalent Co(5)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the sixth Co site, Co(6) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(6) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Co(3), and two equivalent Co(6) atoms to form distorted edge-sharing OMg2Co3 trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(5) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1), one Co(3), and one Co(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Co(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(6) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Co(5) and two equivalent Co(2) atoms. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(6), and two equivalent Co(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.110
_cell_length_b   14.107
_cell_length_c   3.024
_cell_angle_alpha   84.473
_cell_angle_beta   89.631
_cell_angle_gamma   95.047
_symmetry_Int_Tables_number   1
_cell_volume   216.098
_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  0.433  0.660  0.688  1.0
  Co  Co1  1  0.993  0.009  0.010  1.0
  Co  Co2  1  0.076  0.317  0.874  1.0
  Co  Co3  1  0.933  0.682  0.172  1.0
  Co  Co4  1  0.591  0.165  0.413  1.0
  Co  Co5  1  0.571  0.461  0.314  1.0
  Co  Co6  1  0.376  0.857  0.590  1.0
  O  O7  1  0.116  0.936  0.543  1.0
  O  O8  1  0.288  0.760  0.136  1.0
  O  O9  1  0.399  0.414  0.823  1.0
  O  O10  1  0.593  0.593  0.217  1.0
  O  O11  1  0.751  0.231  0.917  1.0
  O  O12  1  0.856  0.071  0.485  1.0
  F  F13  1  0.257  0.250  0.395  1.0
  F  F14  1  0.077  0.600  0.708  1.0
  F  F15  1  0.371  0.093  0.944  1.0
  F  F16  1  0.603  0.914  0.061  1.0
  F  F17  1  0.904  0.402  0.340  1.0
  F  F18  1  0.757  0.754  0.641  1.0
[/CIF]
.