The material structure described by MgCo6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(8), and one F(2) atom to form distorted MgO5F octahedra that share corners with two equivalent Co(1)O4F2 octahedra,  a cornercorner with one Co(5)O4F square pyramid,  an edgeedge with one Co(6)O3F3 octahedra,  an edgeedge with one Co(3)O4F2 octahedra, edges with two equivalent Co(2)O3F3 octahedra, and  an edgeedge with one Co(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 50-53°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(6), one O(7), one O(8), one F(1), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Co(2)O3F3 octahedra, corners with three equivalent Co(6)O3F3 octahedra, corners with three equivalent Co(3)O4F2 octahedra, and  an edgeedge with one Co(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 38-60°. In the second Co site, Co(2) is bonded to one O(1), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form CoO3F3 octahedra that share corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent Co(5)O4F square pyramids,  an edgeedge with one Co(6)O3F3 octahedra,  an edgeedge with one Co(3)O4F2 octahedra, and edges with two equivalent Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 38-46°. In the third Co site, Co(3) is bonded to one O(2), one O(3), one O(4), one O(6), one F(1), and one F(4) atom to form CoO4F2 octahedra that share corners with three equivalent Co(1)O4F2 octahedra, corners with three equivalent Co(5)O4F square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and  an edgeedge with one Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(7), and one O(8) atom. In the fifth Co site, Co(5) is bonded to one O(1), one O(2), one O(5), one O(6), and one F(4) atom to form CoO4F square pyramids that share  a cornercorner with one Mg(1)O5F octahedra,  a cornercorner with one Co(6)O3F3 octahedra, corners with two equivalent Co(2)O3F3 octahedra, corners with three equivalent Co(3)O4F2 octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the sixth Co site, Co(6) is bonded to one O(3), one O(7), one O(8), one F(2), one F(3), and one F(4) atom to form CoO3F3 octahedra that share corners with three equivalent Co(1)O4F2 octahedra,  a cornercorner with one Co(5)O4F square pyramid,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and  an edgeedge with one Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(2), one Co(4), and one Co(5) atom to form a mixture of edge and corner-sharing OMgCo3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Co(2), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Co(2), one Co(4), and one Co(5) atom to form a mixture of edge and corner-sharing OMgCo3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(5) atom to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(6) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Co(1), one Co(4), and one Co(6) atom to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one Co(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(3), one Co(5), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.086
_cell_length_b   5.658
_cell_length_c   5.823
_cell_angle_alpha   65.247
_cell_angle_beta   63.468
_cell_angle_gamma   64.543
_symmetry_Int_Tables_number   1
_cell_volume   206.548
_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  0.330  0.649  0.180  1.0
  Co  Co1  1  0.831  0.676  0.666  1.0
  Co  Co2  1  0.336  0.665  0.667  1.0
  Co  Co3  1  0.671  0.350  0.360  1.0
  Co  Co4  1  0.102  0.307  0.299  1.0
  Co  Co5  1  0.523  0.025  0.020  1.0
  Co  Co6  1  0.979  0.013  0.994  1.0
  O  O7  1  0.348  0.386  0.000  1.0
  O  O8  1  0.697  0.041  0.661  1.0
  O  O9  1  0.941  0.256  0.199  1.0
  O  O10  1  0.407  0.411  0.500  1.0
  O  O11  1  0.310  0.947  0.336  1.0
  O  O12  1  0.629  0.645  0.043  1.0
  O  O13  1  0.975  0.300  0.683  1.0
  O  O14  1  0.033  0.701  0.286  1.0
  F  F15  1  0.637  0.617  0.557  1.0
  F  F16  1  0.282  0.927  0.848  1.0
  F  F17  1  0.033  0.749  0.791  1.0
  F  F18  1  0.695  0.086  0.147  1.0
[/CIF]
.
The material structure described by MgCo6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(8), and one F(2) atom to form distorted MgO5F octahedra that share corners with two equivalent Co(1)O4F2 octahedra,  a cornercorner with one Co(5)O4F square pyramid,  an edgeedge with one Co(6)O3F3 octahedra,  an edgeedge with one Co(3)O4F2 octahedra, edges with two equivalent Co(2)O3F3 octahedra, and  an edgeedge with one Co(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 50-53°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(6), one O(7), one O(8), one F(1), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Co(2)O3F3 octahedra, corners with three equivalent Co(6)O3F3 octahedra, corners with three equivalent Co(3)O4F2 octahedra, and  an edgeedge with one Co(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 38-60°. In the second Co site, Co(2) is bonded to one O(1), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form CoO3F3 octahedra that share corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent Co(5)O4F square pyramids,  an edgeedge with one Co(6)O3F3 octahedra,  an edgeedge with one Co(3)O4F2 octahedra, and edges with two equivalent Mg(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 38-46°. In the third Co site, Co(3) is bonded to one O(2), one O(3), one O(4), one O(6), one F(1), and one F(4) atom to form CoO4F2 octahedra that share corners with three equivalent Co(1)O4F2 octahedra, corners with three equivalent Co(5)O4F square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and  an edgeedge with one Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(7), and one O(8) atom. In the fifth Co site, Co(5) is bonded to one O(1), one O(2), one O(5), one O(6), and one F(4) atom to form CoO4F square pyramids that share  a cornercorner with one Mg(1)O5F octahedra,  a cornercorner with one Co(6)O3F3 octahedra, corners with two equivalent Co(2)O3F3 octahedra, corners with three equivalent Co(3)O4F2 octahedra,  an edgeedge with one Mg(1)O5F octahedra, and  an edgeedge with one Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the sixth Co site, Co(6) is bonded to one O(3), one O(7), one O(8), one F(2), one F(3), and one F(4) atom to form CoO3F3 octahedra that share corners with three equivalent Co(1)O4F2 octahedra,  a cornercorner with one Co(5)O4F square pyramid,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and  an edgeedge with one Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(2), one Co(4), and one Co(5) atom to form a mixture of edge and corner-sharing OMgCo3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Co(2), and one Co(3) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Co(2), one Co(4), and one Co(5) atom to form a mixture of edge and corner-sharing OMgCo3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(5) atom to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(6) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Co(1), one Co(4), and one Co(6) atom to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one Co(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(3), one Co(5), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.086
_cell_length_b   5.658
_cell_length_c   5.823
_cell_angle_alpha   65.247
_cell_angle_beta   63.468
_cell_angle_gamma   64.543
_symmetry_Int_Tables_number   1
_cell_volume   206.548
_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  0.330  0.649  0.180  1.0
  Co  Co1  1  0.831  0.676  0.666  1.0
  Co  Co2  1  0.336  0.665  0.667  1.0
  Co  Co3  1  0.671  0.350  0.360  1.0
  Co  Co4  1  0.102  0.307  0.299  1.0
  Co  Co5  1  0.523  0.025  0.020  1.0
  Co  Co6  1  0.979  0.013  0.994  1.0
  O  O7  1  0.348  0.386  0.000  1.0
  O  O8  1  0.697  0.041  0.661  1.0
  O  O9  1  0.941  0.256  0.199  1.0
  O  O10  1  0.407  0.411  0.500  1.0
  O  O11  1  0.310  0.947  0.336  1.0
  O  O12  1  0.629  0.645  0.043  1.0
  O  O13  1  0.975  0.300  0.683  1.0
  O  O14  1  0.033  0.701  0.286  1.0
  F  F15  1  0.637  0.617  0.557  1.0
  F  F16  1  0.282  0.927  0.848  1.0
  F  F17  1  0.033  0.749  0.791  1.0
  F  F18  1  0.695  0.086  0.147  1.0
[/CIF]
.