The material described by MgCo6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(8), and one F(1) atom to form distorted MgO5F octahedra that share corners with two equivalent Co(6)O4F square pyramids,  an edgeedge with one Co(1)O4F2 octahedra,  an edgeedge with one Co(4)O4F2 octahedra, and edges with two equivalent Co(5)O4F2 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), one O(8), one O(9), one F(2), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Co(6)O4F square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Co(4)O4F2 octahedra, and  an edgeedge with one Co(5)O4F2 octahedra. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(7) atom. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one F(2) atom. In the fourth Co site, Co(4) is bonded to one O(3), one O(4), one O(7), one O(9), one F(1), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Co(6)O4F square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Co(1)O4F2 octahedra, and  an edgeedge with one Co(5)O4F2 octahedra. In the fifth Co site, Co(5) is bonded to one O(2), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Co(6)O4F square pyramids,  an edgeedge with one Co(1)O4F2 octahedra,  an edgeedge with one Co(4)O4F2 octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the sixth Co site, Co(6) is bonded to one O(2), one O(3), one O(5), one O(6), and one F(3) atom to form CoO4F square pyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent Co(4)O4F2 octahedra, and corners with two equivalent Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Co(2), one Co(5), and one Co(6) atom to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(3), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Co(2), one Co(3), and one Co(4) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Co(3), one Co(5), and one Co(6) atom to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(5) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Co(1), and one Co(5) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Co(1) and one Co(4) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(4), and one Co(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(O3F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.730
_cell_length_b   5.800
_cell_length_c   5.761
_cell_angle_alpha   84.361
_cell_angle_beta   76.083
_cell_angle_gamma   72.248
_symmetry_Int_Tables_number   1
_cell_volume   207.834
_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  0.491  0.509  0.995  1.0
  Co  Co1  1  0.840  0.667  0.674  1.0
  Co  Co2  1  0.330  0.761  0.575  1.0
  Co  Co3  1  0.667  0.288  0.404  1.0
  Co  Co4  1  0.158  0.320  0.361  1.0
  Co  Co5  1  0.498  0.996  0.014  1.0
  Co  Co6  1  0.996  0.018  0.988  1.0
  O  O7  1  0.609  0.539  0.629  1.0
  O  O8  1  0.301  0.863  0.923  1.0
  O  O9  1  0.957  0.194  0.269  1.0
  O  O10  1  0.378  0.477  0.370  1.0
  O  O11  1  0.038  0.809  0.735  1.0
  O  O12  1  0.689  0.150  0.073  1.0
  O  O13  1  0.346  0.009  0.361  1.0
  O  O14  1  0.699  0.695  0.990  1.0
  O  O15  1  0.968  0.626  0.369  1.0
  F  F16  1  0.299  0.323  0.982  1.0
  F  F17  1  0.640  0.024  0.628  1.0
  F  F18  1  0.017  0.306  0.722  1.0
[/CIF]
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The material described by MgCo6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(8), and one F(1) atom to form distorted MgO5F octahedra that share corners with two equivalent Co(6)O4F square pyramids,  an edgeedge with one Co(1)O4F2 octahedra,  an edgeedge with one Co(4)O4F2 octahedra, and edges with two equivalent Co(5)O4F2 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), one O(8), one O(9), one F(2), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Co(6)O4F square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Co(4)O4F2 octahedra, and  an edgeedge with one Co(5)O4F2 octahedra. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(7) atom. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one F(2) atom. In the fourth Co site, Co(4) is bonded to one O(3), one O(4), one O(7), one O(9), one F(1), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Co(6)O4F square pyramids,  an edgeedge with one Mg(1)O5F octahedra,  an edgeedge with one Co(1)O4F2 octahedra, and  an edgeedge with one Co(5)O4F2 octahedra. In the fifth Co site, Co(5) is bonded to one O(2), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Co(6)O4F square pyramids,  an edgeedge with one Co(1)O4F2 octahedra,  an edgeedge with one Co(4)O4F2 octahedra, and edges with two equivalent Mg(1)O5F octahedra. In the sixth Co site, Co(6) is bonded to one O(2), one O(3), one O(5), one O(6), and one F(3) atom to form CoO4F square pyramids that share corners with two equivalent Mg(1)O5F octahedra, corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent Co(4)O4F2 octahedra, and corners with two equivalent Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Co(2), one Co(5), and one Co(6) atom to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(3), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Co(2), one Co(3), and one Co(4) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Co(3), one Co(5), and one Co(6) atom to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(5) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Co(1), and one Co(5) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Co(1) and one Co(4) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(4), and one Co(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(O3F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.730
_cell_length_b   5.800
_cell_length_c   5.761
_cell_angle_alpha   84.361
_cell_angle_beta   76.083
_cell_angle_gamma   72.248
_symmetry_Int_Tables_number   1
_cell_volume   207.834
_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  0.491  0.509  0.995  1.0
  Co  Co1  1  0.840  0.667  0.674  1.0
  Co  Co2  1  0.330  0.761  0.575  1.0
  Co  Co3  1  0.667  0.288  0.404  1.0
  Co  Co4  1  0.158  0.320  0.361  1.0
  Co  Co5  1  0.498  0.996  0.014  1.0
  Co  Co6  1  0.996  0.018  0.988  1.0
  O  O7  1  0.609  0.539  0.629  1.0
  O  O8  1  0.301  0.863  0.923  1.0
  O  O9  1  0.957  0.194  0.269  1.0
  O  O10  1  0.378  0.477  0.370  1.0
  O  O11  1  0.038  0.809  0.735  1.0
  O  O12  1  0.689  0.150  0.073  1.0
  O  O13  1  0.346  0.009  0.361  1.0
  O  O14  1  0.699  0.695  0.990  1.0
  O  O15  1  0.968  0.626  0.369  1.0
  F  F16  1  0.299  0.323  0.982  1.0
  F  F17  1  0.640  0.024  0.628  1.0
  F  F18  1  0.017  0.306  0.722  1.0
[/CIF]
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