The material described by MgCo6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(6), one F(1), one F(2), and one F(4) atom to form MgO3F3 octahedra that share  a cornercorner with one Co(3)O3F3 octahedra, corners with two equivalent Co(6)O3F3 octahedra,  a cornercorner with one Co(4)O4F square pyramid,  a cornercorner with one Co(5)O4F square pyramid,  an edgeedge with one Co(5)O4F square pyramid, and  a faceface with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), one O(7), and one O(8) atom. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one F(1) atom. In the third Co site, Co(3) is bonded to one O(2), one O(3), one O(6), one F(1), one F(3), and one F(4) atom to form CoO3F3 octahedra that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(4)O4F square pyramid, corners with two equivalent Co(5)O4F square pyramids,  an edgeedge with one Co(6)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 51°. In the fourth Co site, Co(4) is bonded to one O(1), one O(5), one O(7), one O(8), and one F(3) atom to form distorted CoO4F square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(3)O3F3 octahedra, corners with three equivalent Co(6)O3F3 octahedra, and  an edgeedge with one Co(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-72°. In the fifth Co site, Co(5) is bonded to one O(1), one O(2), one O(5), one O(6), and one F(2) atom to form distorted CoO4F square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(6)O3F3 octahedra, corners with two equivalent Co(3)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Co(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 45-82°. In the sixth Co site, Co(6) is bonded to one O(4), one O(7), one O(8), one F(2), one F(3), and one F(4) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra,  a cornercorner with one Co(5)O4F square pyramid, corners with three equivalent Co(4)O4F square pyramids, and  an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(2), one Co(4), and one Co(5) atom to form corner-sharing OMgCo3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(6) 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(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(5) atom to form corner-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(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Co(5), and one Co(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one Co(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Co(3), and one Co(6) atom. is represented by the CIF card [CIF]
data_MgCo6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.293
_cell_length_b   5.864
_cell_length_c   5.721
_cell_angle_alpha   63.796
_cell_angle_beta   63.577
_cell_angle_gamma   62.244
_symmetry_Int_Tables_number   1
_cell_volume   210.581
_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  0.505  0.501  0.976  1.0
  Co  Co1  1  0.886  0.693  0.692  1.0
  Co  Co2  1  0.293  0.640  0.619  1.0
  Co  Co3  1  0.675  0.335  0.357  1.0
  Co  Co4  1  0.125  0.317  0.326  1.0
  Co  Co5  1  0.489  0.993  0.994  1.0
  Co  Co6  1  0.007  0.991  0.993  1.0
  O  O7  1  0.324  0.364  0.961  1.0
  O  O8  1  0.676  0.030  0.652  1.0
  O  O9  1  0.419  0.426  0.402  1.0
  O  O10  1  0.032  0.780  0.781  1.0
  O  O11  1  0.311  0.962  0.353  1.0
  O  O12  1  0.672  0.635  0.031  1.0
  O  O13  1  0.014  0.310  0.696  1.0
  O  O14  1  0.007  0.691  0.311  1.0
  F  F15  1  0.620  0.561  0.585  1.0
  F  F16  1  0.312  0.873  0.914  1.0
  F  F17  1  0.960  0.225  0.239  1.0
  F  F18  1  0.707  0.136  0.085  1.0
[/CIF]
.
The material described by MgCo6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(6), one F(1), one F(2), and one F(4) atom to form MgO3F3 octahedra that share  a cornercorner with one Co(3)O3F3 octahedra, corners with two equivalent Co(6)O3F3 octahedra,  a cornercorner with one Co(4)O4F square pyramid,  a cornercorner with one Co(5)O4F square pyramid,  an edgeedge with one Co(5)O4F square pyramid, and  a faceface with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), one O(7), and one O(8) atom. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one F(1) atom. In the third Co site, Co(3) is bonded to one O(2), one O(3), one O(6), one F(1), one F(3), and one F(4) atom to form CoO3F3 octahedra that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(4)O4F square pyramid, corners with two equivalent Co(5)O4F square pyramids,  an edgeedge with one Co(6)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 51°. In the fourth Co site, Co(4) is bonded to one O(1), one O(5), one O(7), one O(8), and one F(3) atom to form distorted CoO4F square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(3)O3F3 octahedra, corners with three equivalent Co(6)O3F3 octahedra, and  an edgeedge with one Co(5)O4F square pyramid. The corner-sharing octahedral tilt angles range from 44-72°. In the fifth Co site, Co(5) is bonded to one O(1), one O(2), one O(5), one O(6), and one F(2) atom to form distorted CoO4F square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(6)O3F3 octahedra, corners with two equivalent Co(3)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Co(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 45-82°. In the sixth Co site, Co(6) is bonded to one O(4), one O(7), one O(8), one F(2), one F(3), and one F(4) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra,  a cornercorner with one Co(5)O4F square pyramid, corners with three equivalent Co(4)O4F square pyramids, and  an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(2), one Co(4), and one Co(5) atom to form corner-sharing OMgCo3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(6) 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(5) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(5) atom to form corner-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(6) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(6) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Co(5), and one Co(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one Co(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Co(3), and one Co(6) atom. is represented by the CIF card [CIF]
data_MgCo6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.293
_cell_length_b   5.864
_cell_length_c   5.721
_cell_angle_alpha   63.796
_cell_angle_beta   63.577
_cell_angle_gamma   62.244
_symmetry_Int_Tables_number   1
_cell_volume   210.581
_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  0.505  0.501  0.976  1.0
  Co  Co1  1  0.886  0.693  0.692  1.0
  Co  Co2  1  0.293  0.640  0.619  1.0
  Co  Co3  1  0.675  0.335  0.357  1.0
  Co  Co4  1  0.125  0.317  0.326  1.0
  Co  Co5  1  0.489  0.993  0.994  1.0
  Co  Co6  1  0.007  0.991  0.993  1.0
  O  O7  1  0.324  0.364  0.961  1.0
  O  O8  1  0.676  0.030  0.652  1.0
  O  O9  1  0.419  0.426  0.402  1.0
  O  O10  1  0.032  0.780  0.781  1.0
  O  O11  1  0.311  0.962  0.353  1.0
  O  O12  1  0.672  0.635  0.031  1.0
  O  O13  1  0.014  0.310  0.696  1.0
  O  O14  1  0.007  0.691  0.311  1.0
  F  F15  1  0.620  0.561  0.585  1.0
  F  F16  1  0.312  0.873  0.914  1.0
  F  F17  1  0.960  0.225  0.239  1.0
  F  F18  1  0.707  0.136  0.085  1.0
[/CIF]
.