The material described by MgCo6(OF)6 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(3) and four equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Co(2)O2F2 tetrahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Co(4)O4F2 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form CoO4F2 octahedra that share corners with eight equivalent Co(3)O3F3 octahedra and edges with two equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Co site, Co(2) is bonded to one O(2), one O(3), and two equivalent F(1) atoms to form CoO2F2 tetrahedra that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Co(4)O4F2 octahedra, corners with four equivalent Co(3)O3F3 octahedra, and corners with two equivalent Co(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-60°. In the third Co site, Co(3) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(3) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(1)O4F2 octahedra, corners with four equivalent Co(2)O2F2 tetrahedra, and edges with two equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Co site, Co(4) is bonded to four equivalent O(3) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with four equivalent Co(2)O2F2 tetrahedra, edges with two equivalent Co(4)O4F2 octahedra, and edges with four equivalent Mg(1)O2F4 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Co(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(3) atoms. is represented by the CIF file [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   14.661
_cell_length_c   2.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.922
_symmetry_Int_Tables_number   1
_cell_volume   220.898
_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  0.000  0.500  0.996  1.0
  Co  Co1  1  0.000  0.000  0.993  1.0
  Co  Co2  1  0.219  0.292  0.995  1.0
  Co  Co3  1  0.781  0.708  0.995  1.0
  Co  Co4  1  0.685  0.152  0.494  1.0
  Co  Co5  1  0.500  0.500  0.496  1.0
  Co  Co6  1  0.315  0.848  0.494  1.0
  O  O7  1  0.113  0.937  0.493  1.0
  O  O8  1  0.138  0.777  0.994  1.0
  O  O9  1  0.304  0.429  0.996  1.0
  O  O10  1  0.696  0.571  0.996  1.0
  O  O11  1  0.862  0.223  0.994  1.0
  O  O12  1  0.887  0.063  0.493  1.0
  F  F13  1  0.411  0.250  0.495  1.0
  F  F14  1  0.200  0.574  0.496  1.0
  F  F15  1  0.422  0.094  0.994  1.0
  F  F16  1  0.578  0.906  0.994  1.0
  F  F17  1  0.800  0.426  0.496  1.0
  F  F18  1  0.589  0.750  0.495  1.0
[/CIF]
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The material described by MgCo6(OF)6 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(3) and four equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Co(2)O2F2 tetrahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Co(4)O4F2 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form CoO4F2 octahedra that share corners with eight equivalent Co(3)O3F3 octahedra and edges with two equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Co site, Co(2) is bonded to one O(2), one O(3), and two equivalent F(1) atoms to form CoO2F2 tetrahedra that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Co(4)O4F2 octahedra, corners with four equivalent Co(3)O3F3 octahedra, and corners with two equivalent Co(2)O2F2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-60°. In the third Co site, Co(3) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(3) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(1)O4F2 octahedra, corners with four equivalent Co(2)O2F2 tetrahedra, and edges with two equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Co site, Co(4) is bonded to four equivalent O(3) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with four equivalent Co(2)O2F2 tetrahedra, edges with two equivalent Co(4)O4F2 octahedra, and edges with four equivalent Mg(1)O2F4 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Co(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(3) atoms. is represented by the CIF file [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   14.661
_cell_length_c   2.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.922
_symmetry_Int_Tables_number   1
_cell_volume   220.898
_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  0.000  0.500  0.996  1.0
  Co  Co1  1  0.000  0.000  0.993  1.0
  Co  Co2  1  0.219  0.292  0.995  1.0
  Co  Co3  1  0.781  0.708  0.995  1.0
  Co  Co4  1  0.685  0.152  0.494  1.0
  Co  Co5  1  0.500  0.500  0.496  1.0
  Co  Co6  1  0.315  0.848  0.494  1.0
  O  O7  1  0.113  0.937  0.493  1.0
  O  O8  1  0.138  0.777  0.994  1.0
  O  O9  1  0.304  0.429  0.996  1.0
  O  O10  1  0.696  0.571  0.996  1.0
  O  O11  1  0.862  0.223  0.994  1.0
  O  O12  1  0.887  0.063  0.493  1.0
  F  F13  1  0.411  0.250  0.495  1.0
  F  F14  1  0.200  0.574  0.496  1.0
  F  F15  1  0.422  0.094  0.994  1.0
  F  F16  1  0.578  0.906  0.994  1.0
  F  F17  1  0.800  0.426  0.496  1.0
  F  F18  1  0.589  0.750  0.495  1.0
[/CIF]
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