The material structure described by MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(5), two equivalent O(6), one F(3), and two equivalent F(1) atoms to form MgO3F3 octahedra that share  a cornercorner with one Co(2)O2F2 tetrahedra, corners with two equivalent Co(1)O3F tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with four equivalent Co(4)O3F3 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(6), two equivalent O(1), and one F(4) atom to form CoO3F tetrahedra that share  a cornercorner with one Co(4)O3F3 octahedra, corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(6)O3F3 octahedra, and corners with two equivalent Co(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 46-66°. In the second Co site, Co(2) is bonded to one O(3), one O(5), and two equivalent F(5) atoms to form CoO2F2 tetrahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, and corners with two equivalent Co(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. 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 corners with four equivalent Co(6)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. 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  a cornercorner with one Co(1)O3F tetrahedra, corners with two equivalent Co(2)O2F2 tetrahedra, edges with two equivalent Co(4)O3F3 octahedra, and edges with four equivalent Mg(1)O3F3 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(3), two equivalent O(4), one F(2), and one F(5) atom to form CoO4F2 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(2)O2F2 tetrahedra, and edges with two equivalent Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the sixth Co site, Co(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(1)O3F tetrahedra, and edges with two equivalent Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. 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 in a trigonal planar geometry to one Co(3) and two equivalent Co(6) atoms. 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 trigonal planar geometry to one Co(3) and two equivalent Co(5) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Co(2), and two equivalent Co(4) atoms to form corner-sharing OMgCo3 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Co(1), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Co(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(6) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to 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   5.065
_cell_length_b   14.359
_cell_length_c   3.054
_cell_angle_alpha   84.467
_cell_angle_beta   90.108
_cell_angle_gamma   96.447
_symmetry_Int_Tables_number   1
_cell_volume   219.640
_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  0.218  0.162  0.157  1.0
  Co  Co1  1  0.972  0.957  0.807  1.0
  Co  Co2  1  0.911  0.376  0.065  1.0
  Co  Co3  1  0.882  0.668  0.944  1.0
  Co  Co4  1  0.741  0.168  0.657  1.0
  Co  Co5  1  0.402  0.517  0.508  1.0
  Co  Co6  1  0.362  0.820  0.376  1.0
  O  O7  1  0.146  0.917  0.326  1.0
  O  O8  1  0.191  0.754  0.905  1.0
  O  O9  1  0.241  0.449  0.037  1.0
  O  O10  1  0.579  0.580  0.980  1.0
  O  O11  1  0.898  0.238  0.126  1.0
  O  O12  1  0.016  0.094  0.687  1.0
  F  F13  1  0.422  0.233  0.624  1.0
  F  F14  1  0.043  0.598  0.475  1.0
  F  F15  1  0.554  0.096  0.184  1.0
  F  F16  1  0.604  0.891  0.845  1.0
  F  F17  1  0.700  0.413  0.549  1.0
  F  F18  1  0.703  0.738  0.413  1.0
[/CIF]
.
The material structure described by MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(5), two equivalent O(6), one F(3), and two equivalent F(1) atoms to form MgO3F3 octahedra that share  a cornercorner with one Co(2)O2F2 tetrahedra, corners with two equivalent Co(1)O3F tetrahedra, edges with two equivalent Mg(1)O3F3 octahedra, and edges with four equivalent Co(4)O3F3 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(6), two equivalent O(1), and one F(4) atom to form CoO3F tetrahedra that share  a cornercorner with one Co(4)O3F3 octahedra, corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(6)O3F3 octahedra, and corners with two equivalent Co(1)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 46-66°. In the second Co site, Co(2) is bonded to one O(3), one O(5), and two equivalent F(5) atoms to form CoO2F2 tetrahedra that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with two equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, and corners with two equivalent Co(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. 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 corners with four equivalent Co(6)O3F3 octahedra, corners with four equivalent Co(5)O4F2 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. 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  a cornercorner with one Co(1)O3F tetrahedra, corners with two equivalent Co(2)O2F2 tetrahedra, edges with two equivalent Co(4)O3F3 octahedra, and edges with four equivalent Mg(1)O3F3 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(3), two equivalent O(4), one F(2), and one F(5) atom to form CoO4F2 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(2)O2F2 tetrahedra, and edges with two equivalent Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the sixth Co site, Co(6) is bonded to one O(1), two equivalent O(2), one F(6), and two equivalent F(4) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(1)O3F tetrahedra, and edges with two equivalent Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. 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 in a trigonal planar geometry to one Co(3) and two equivalent Co(6) atoms. 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 trigonal planar geometry to one Co(3) and two equivalent Co(5) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Co(2), and two equivalent Co(4) atoms to form corner-sharing OMgCo3 trigonal pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one Co(1), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Co(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(6) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(2) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to 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   5.065
_cell_length_b   14.359
_cell_length_c   3.054
_cell_angle_alpha   84.467
_cell_angle_beta   90.108
_cell_angle_gamma   96.447
_symmetry_Int_Tables_number   1
_cell_volume   219.640
_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  0.218  0.162  0.157  1.0
  Co  Co1  1  0.972  0.957  0.807  1.0
  Co  Co2  1  0.911  0.376  0.065  1.0
  Co  Co3  1  0.882  0.668  0.944  1.0
  Co  Co4  1  0.741  0.168  0.657  1.0
  Co  Co5  1  0.402  0.517  0.508  1.0
  Co  Co6  1  0.362  0.820  0.376  1.0
  O  O7  1  0.146  0.917  0.326  1.0
  O  O8  1  0.191  0.754  0.905  1.0
  O  O9  1  0.241  0.449  0.037  1.0
  O  O10  1  0.579  0.580  0.980  1.0
  O  O11  1  0.898  0.238  0.126  1.0
  O  O12  1  0.016  0.094  0.687  1.0
  F  F13  1  0.422  0.233  0.624  1.0
  F  F14  1  0.043  0.598  0.475  1.0
  F  F15  1  0.554  0.096  0.184  1.0
  F  F16  1  0.604  0.891  0.845  1.0
  F  F17  1  0.700  0.413  0.549  1.0
  F  F18  1  0.703  0.738  0.413  1.0
[/CIF]
.