The material structure described by MgCo6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted see-saw-like geometry to one F(2), one F(4), one F(5), and one F(9) atom. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one F(1), one F(4), and one F(8) atom. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(10), one F(3), one F(7), and one F(8) atom to form CoOF5 octahedra that share corners with four equivalent Co(4)O2F3 trigonal bipyramids, corners with four equivalent Co(6)OF4 trigonal bipyramids, and  an edgeedge with one Co(3)F4 tetrahedra. In the third Co site, Co(3) is bonded to one F(10), one F(3), one F(5), and one F(6) atom to form distorted CoF4 tetrahedra that share corners with three equivalent Co(6)OF4 trigonal bipyramids and  an edgeedge with one Co(2)OF5 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one F(1), one F(7), and one F(8) atom to form CoO2F3 trigonal bipyramids that share corners with four equivalent Co(2)OF5 octahedra and  an edgeedge with one Co(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-53°. In the fifth Co site, Co(5) is bonded in a 5-coordinate geometry to one O(2), one F(2), one F(4), one F(6), and one F(9) atom. In the sixth Co site, Co(6) is bonded to one O(1), one F(10), one F(3), one F(5), and one F(7) atom to form distorted CoOF4 trigonal bipyramids that share corners with four equivalent Co(2)OF5 octahedra, corners with three equivalent Co(3)F4 tetrahedra, and  an edgeedge with one Co(4)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-64°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one Co(5) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Mg(1), one Co(1), and one Co(5) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(3), and one Co(6) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Co(3) and one Co(5) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one Co(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one Mg(1) and one Co(5) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.682
_cell_length_b   4.716
_cell_length_c   11.665
_cell_angle_alpha   83.901
_cell_angle_beta   84.525
_cell_angle_gamma   91.801
_symmetry_Int_Tables_number   1
_cell_volume   254.694
_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  0.178  0.185  0.813  1.0
  Co  Co1  1  0.961  0.966  0.068  1.0
  Co  Co2  1  0.026  0.024  0.326  1.0
  Co  Co3  1  0.968  0.955  0.600  1.0
  Co  Co4  1  0.520  0.521  0.187  1.0
  Co  Co5  1  0.617  0.623  0.883  1.0
  Co  Co6  1  0.448  0.441  0.454  1.0
  O  O7  1  0.315  0.313  0.322  1.0
  O  O8  1  0.690  0.695  0.031  1.0
  F  F9  1  0.225  0.834  0.183  1.0
  F  F10  1  0.223  0.771  0.831  1.0
  F  F11  1  0.211  0.778  0.486  1.0
  F  F12  1  0.242  0.247  0.966  1.0
  F  F13  1  0.243  0.245  0.645  1.0
  F  F14  1  0.712  0.722  0.706  1.0
  F  F15  1  0.723  0.717  0.335  1.0
  F  F16  1  0.832  0.226  0.183  1.0
  F  F17  1  0.762  0.233  0.832  1.0
  F  F18  1  0.784  0.198  0.485  1.0
[/CIF]
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The material structure described by MgCo6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted see-saw-like geometry to one F(2), one F(4), one F(5), and one F(9) atom. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one F(1), one F(4), and one F(8) atom. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(10), one F(3), one F(7), and one F(8) atom to form CoOF5 octahedra that share corners with four equivalent Co(4)O2F3 trigonal bipyramids, corners with four equivalent Co(6)OF4 trigonal bipyramids, and  an edgeedge with one Co(3)F4 tetrahedra. In the third Co site, Co(3) is bonded to one F(10), one F(3), one F(5), and one F(6) atom to form distorted CoF4 tetrahedra that share corners with three equivalent Co(6)OF4 trigonal bipyramids and  an edgeedge with one Co(2)OF5 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one F(1), one F(7), and one F(8) atom to form CoO2F3 trigonal bipyramids that share corners with four equivalent Co(2)OF5 octahedra and  an edgeedge with one Co(6)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-53°. In the fifth Co site, Co(5) is bonded in a 5-coordinate geometry to one O(2), one F(2), one F(4), one F(6), and one F(9) atom. In the sixth Co site, Co(6) is bonded to one O(1), one F(10), one F(3), one F(5), and one F(7) atom to form distorted CoOF4 trigonal bipyramids that share corners with four equivalent Co(2)OF5 octahedra, corners with three equivalent Co(3)F4 tetrahedra, and  an edgeedge with one Co(4)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-64°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one Co(5) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Mg(1), one Co(1), and one Co(5) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(3), and one Co(6) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Co(3) and one Co(5) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one Co(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one Mg(1) and one Co(5) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.682
_cell_length_b   4.716
_cell_length_c   11.665
_cell_angle_alpha   83.901
_cell_angle_beta   84.525
_cell_angle_gamma   91.801
_symmetry_Int_Tables_number   1
_cell_volume   254.694
_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  0.178  0.185  0.813  1.0
  Co  Co1  1  0.961  0.966  0.068  1.0
  Co  Co2  1  0.026  0.024  0.326  1.0
  Co  Co3  1  0.968  0.955  0.600  1.0
  Co  Co4  1  0.520  0.521  0.187  1.0
  Co  Co5  1  0.617  0.623  0.883  1.0
  Co  Co6  1  0.448  0.441  0.454  1.0
  O  O7  1  0.315  0.313  0.322  1.0
  O  O8  1  0.690  0.695  0.031  1.0
  F  F9  1  0.225  0.834  0.183  1.0
  F  F10  1  0.223  0.771  0.831  1.0
  F  F11  1  0.211  0.778  0.486  1.0
  F  F12  1  0.242  0.247  0.966  1.0
  F  F13  1  0.243  0.245  0.645  1.0
  F  F14  1  0.712  0.722  0.706  1.0
  F  F15  1  0.723  0.717  0.335  1.0
  F  F16  1  0.832  0.226  0.183  1.0
  F  F17  1  0.762  0.233  0.832  1.0
  F  F18  1  0.784  0.198  0.485  1.0
[/CIF]
.