The material structure described by MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form MgO3F3 octahedra that share corners with two equivalent Co(2)O3F3 octahedra, corners with two equivalent Co(3)O3F3 octahedra, edges with two equivalent Co(4)O3F3 octahedra, edges with two equivalent Co(5)O3F3 octahedra, and faces with two equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form distorted CoO3F3 octahedra that share corners with four equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(5)O3F3 octahedra,  an edgeedge with one Co(2)O3F3 octahedra,  an edgeedge with one Co(3)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the second Co site, Co(2) is bonded to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(6) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(6)O3F3 octahedra,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(5)O3F3 octahedra, corners with four equivalent Co(6)O3F3 octahedra,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-64°. In the fourth Co site, Co(4) is bonded to one O(4), one O(5), one O(6), one F(1), one F(2), and one F(3) atom to form distorted CoO3F3 octahedra that share corners with four equivalent Co(1)O3F3 octahedra, corners with four equivalent Co(2)O3F3 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the fifth Co site, Co(5) is bonded to one O(1), one O(3), one O(4), one F(3), one F(4), and one F(5) atom to form CoO3F3 octahedra that share corners with four equivalent Co(1)O3F3 octahedra, corners with four equivalent Co(3)O3F3 octahedra,  an edgeedge with one Co(4)O3F3 octahedra,  an edgeedge with one Co(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-64°. In the sixth Co site, Co(6) is bonded to one O(2), one O(3), one O(5), one F(2), one F(4), and one F(6) atom to form a mixture of distorted corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the fourth O site, O(4) is bonded in a trigonal pyramidal geometry to one Mg(1), one Co(1), one Co(4), and one Co(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(6) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(4), and one Co(5) 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. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.832
_cell_length_b   4.898
_cell_length_c   8.945
_cell_angle_alpha   88.787
_cell_angle_beta   90.825
_cell_angle_gamma   89.779
_symmetry_Int_Tables_number   1
_cell_volume   211.616
_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  0.011  0.478  0.993  1.0
  Co  Co1  1  0.944  0.968  0.991  1.0
  Co  Co2  1  0.963  0.984  0.333  1.0
  Co  Co3  1  0.065  0.018  0.661  1.0
  Co  Co4  1  0.553  0.473  0.178  1.0
  Co  Co5  1  0.479  0.540  0.821  1.0
  Co  Co6  1  0.467  0.548  0.497  1.0
  O  O7  1  0.163  0.772  0.841  1.0
  O  O8  1  0.201  0.798  0.490  1.0
  O  O9  1  0.337  0.346  0.661  1.0
  O  O10  1  0.656  0.683  0.995  1.0
  O  O11  1  0.668  0.693  0.336  1.0
  O  O12  1  0.836  0.211  0.154  1.0
  F  F13  1  0.162  0.715  0.156  1.0
  F  F14  1  0.328  0.280  0.338  1.0
  F  F15  1  0.330  0.253  0.995  1.0
  F  F16  1  0.696  0.746  0.657  1.0
  F  F17  1  0.832  0.257  0.829  1.0
  F  F18  1  0.824  0.223  0.501  1.0
[/CIF]
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The material structure described by MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form MgO3F3 octahedra that share corners with two equivalent Co(2)O3F3 octahedra, corners with two equivalent Co(3)O3F3 octahedra, edges with two equivalent Co(4)O3F3 octahedra, edges with two equivalent Co(5)O3F3 octahedra, and faces with two equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form distorted CoO3F3 octahedra that share corners with four equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(5)O3F3 octahedra,  an edgeedge with one Co(2)O3F3 octahedra,  an edgeedge with one Co(3)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the second Co site, Co(2) is bonded to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(6) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(4)O3F3 octahedra, corners with four equivalent Co(6)O3F3 octahedra,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Co(5)O3F3 octahedra, corners with four equivalent Co(6)O3F3 octahedra,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-64°. In the fourth Co site, Co(4) is bonded to one O(4), one O(5), one O(6), one F(1), one F(2), and one F(3) atom to form distorted CoO3F3 octahedra that share corners with four equivalent Co(1)O3F3 octahedra, corners with four equivalent Co(2)O3F3 octahedra,  an edgeedge with one Co(5)O3F3 octahedra,  an edgeedge with one Co(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. In the fifth Co site, Co(5) is bonded to one O(1), one O(3), one O(4), one F(3), one F(4), and one F(5) atom to form CoO3F3 octahedra that share corners with four equivalent Co(1)O3F3 octahedra, corners with four equivalent Co(3)O3F3 octahedra,  an edgeedge with one Co(4)O3F3 octahedra,  an edgeedge with one Co(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 38-64°. In the sixth Co site, Co(6) is bonded to one O(2), one O(3), one O(5), one F(2), one F(4), and one F(6) atom to form a mixture of distorted corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the fourth O site, O(4) is bonded in a trigonal pyramidal geometry to one Mg(1), one Co(1), one Co(4), and one Co(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(6) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(4), and one Co(5) 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. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.832
_cell_length_b   4.898
_cell_length_c   8.945
_cell_angle_alpha   88.787
_cell_angle_beta   90.825
_cell_angle_gamma   89.779
_symmetry_Int_Tables_number   1
_cell_volume   211.616
_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  0.011  0.478  0.993  1.0
  Co  Co1  1  0.944  0.968  0.991  1.0
  Co  Co2  1  0.963  0.984  0.333  1.0
  Co  Co3  1  0.065  0.018  0.661  1.0
  Co  Co4  1  0.553  0.473  0.178  1.0
  Co  Co5  1  0.479  0.540  0.821  1.0
  Co  Co6  1  0.467  0.548  0.497  1.0
  O  O7  1  0.163  0.772  0.841  1.0
  O  O8  1  0.201  0.798  0.490  1.0
  O  O9  1  0.337  0.346  0.661  1.0
  O  O10  1  0.656  0.683  0.995  1.0
  O  O11  1  0.668  0.693  0.336  1.0
  O  O12  1  0.836  0.211  0.154  1.0
  F  F13  1  0.162  0.715  0.156  1.0
  F  F14  1  0.328  0.280  0.338  1.0
  F  F15  1  0.330  0.253  0.995  1.0
  F  F16  1  0.696  0.746  0.657  1.0
  F  F17  1  0.832  0.257  0.829  1.0
  F  F18  1  0.824  0.223  0.501  1.0
[/CIF]
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