The crystal structure 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(5), one O(6), one F(2), and one F(3) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent Co(2)O4F2 octahedra,  a cornercorner with one Co(5)O5 square pyramid,  a cornercorner with one Co(6)O5 trigonal bipyramid,  an edgeedge with one Co(5)O5 square pyramid,  an edgeedge with one Co(6)O5 trigonal bipyramid, and faces with two equivalent Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(7), one O(9), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Co(5)O5 square pyramids,  an edgeedge with one Co(2)O4F2 octahedra, and  an edgeedge with one Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(8), one O(9), one F(1), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Co(6)O5 trigonal bipyramids,  an edgeedge with one Co(1)O4F2 octahedra, and  an edgeedge with one Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(5), one O(6), one F(2), and one F(3) atom to form CoO4F2 octahedra that share corners with three equivalent Co(5)O5 square pyramids, corners with three equivalent Co(6)O5 trigonal bipyramids,  an edgeedge with one Co(1)O4F2 octahedra,  an edgeedge with one Co(2)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the fifth Co site, Co(5) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(7) atom to form distorted CoO5 square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Co(1)O4F2 octahedra, corners with three equivalent Co(3)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and  an edgeedge with one Co(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-83°. In the sixth Co site, Co(6) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Co(2)O4F2 octahedra, corners with three equivalent Co(3)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and  an edgeedge with one Co(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 44-75°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate 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 rectangular see-saw-like geometry to one Mg(1), 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(2), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Co(3), one Co(5), and one Co(6) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. 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 trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Co(2), and one Co(3) 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   4.916
_cell_length_b   4.910
_cell_length_c   8.587
_cell_angle_alpha   90.190
_cell_angle_beta   90.031
_cell_angle_gamma   101.495
_symmetry_Int_Tables_number   1
_cell_volume   203.125
_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  0.949  0.487  0.671  1.0
  Co  Co1  1  0.018  0.984  0.000  1.0
  Co  Co2  1  0.006  0.995  0.331  1.0
  Co  Co3  1  0.013  0.995  0.667  1.0
  Co  Co4  1  0.583  0.415  0.170  1.0
  Co  Co5  1  0.455  0.548  0.845  1.0
  Co  Co6  1  0.432  0.584  0.489  1.0
  O  O7  1  0.155  0.800  0.821  1.0
  O  O8  1  0.156  0.804  0.506  1.0
  O  O9  1  0.318  0.299  0.333  1.0
  O  O10  1  0.321  0.293  0.003  1.0
  O  O11  1  0.296  0.329  0.668  1.0
  O  O12  1  0.673  0.720  0.666  1.0
  O  O13  1  0.702  0.677  0.003  1.0
  O  O14  1  0.700  0.690  0.330  1.0
  O  O15  1  0.830  0.171  0.169  1.0
  F  F16  1  0.192  0.808  0.161  1.0
  F  F17  1  0.834  0.185  0.824  1.0
  F  F18  1  0.830  0.194  0.516  1.0
[/CIF]
.
The crystal structure 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(5), one O(6), one F(2), and one F(3) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra, corners with two equivalent Co(2)O4F2 octahedra,  a cornercorner with one Co(5)O5 square pyramid,  a cornercorner with one Co(6)O5 trigonal bipyramid,  an edgeedge with one Co(5)O5 square pyramid,  an edgeedge with one Co(6)O5 trigonal bipyramid, and faces with two equivalent Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(7), one O(9), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Co(5)O5 square pyramids,  an edgeedge with one Co(2)O4F2 octahedra, and  an edgeedge with one Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(8), one O(9), one F(1), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Co(6)O5 trigonal bipyramids,  an edgeedge with one Co(1)O4F2 octahedra, and  an edgeedge with one Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(5), one O(6), one F(2), and one F(3) atom to form CoO4F2 octahedra that share corners with three equivalent Co(5)O5 square pyramids, corners with three equivalent Co(6)O5 trigonal bipyramids,  an edgeedge with one Co(1)O4F2 octahedra,  an edgeedge with one Co(2)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the fifth Co site, Co(5) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(7) atom to form distorted CoO5 square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Co(1)O4F2 octahedra, corners with three equivalent Co(3)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and  an edgeedge with one Co(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-83°. In the sixth Co site, Co(6) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Co(2)O4F2 octahedra, corners with three equivalent Co(3)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and  an edgeedge with one Co(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 44-75°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate 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 rectangular see-saw-like geometry to one Mg(1), 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(2), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Co(3), one Co(5), and one Co(6) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. 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 trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Co(2), and one Co(3) 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   4.916
_cell_length_b   4.910
_cell_length_c   8.587
_cell_angle_alpha   90.190
_cell_angle_beta   90.031
_cell_angle_gamma   101.495
_symmetry_Int_Tables_number   1
_cell_volume   203.125
_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  0.949  0.487  0.671  1.0
  Co  Co1  1  0.018  0.984  0.000  1.0
  Co  Co2  1  0.006  0.995  0.331  1.0
  Co  Co3  1  0.013  0.995  0.667  1.0
  Co  Co4  1  0.583  0.415  0.170  1.0
  Co  Co5  1  0.455  0.548  0.845  1.0
  Co  Co6  1  0.432  0.584  0.489  1.0
  O  O7  1  0.155  0.800  0.821  1.0
  O  O8  1  0.156  0.804  0.506  1.0
  O  O9  1  0.318  0.299  0.333  1.0
  O  O10  1  0.321  0.293  0.003  1.0
  O  O11  1  0.296  0.329  0.668  1.0
  O  O12  1  0.673  0.720  0.666  1.0
  O  O13  1  0.702  0.677  0.003  1.0
  O  O14  1  0.700  0.690  0.330  1.0
  O  O15  1  0.830  0.171  0.169  1.0
  F  F16  1  0.192  0.808  0.161  1.0
  F  F17  1  0.834  0.185  0.824  1.0
  F  F18  1  0.830  0.194  0.516  1.0
[/CIF]
.