The material structure described by MgCo6(O5F)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(5), one O(7), two equivalent O(10), and two equivalent F(1) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Co(4)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Co(5)O6 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with four equivalent Co(4)O5 square pyramids, corners with four equivalent Co(6)O5 square pyramids, and edges with two equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(10), and two equivalent F(1) atoms. In the third Co site, Co(3) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with four equivalent Co(5)O6 octahedra, corners with two equivalent Co(6)O5 square pyramids, and edges with two equivalent Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the fourth Co site, Co(4) is bonded to one O(9), two equivalent O(4), and two equivalent O(7) atoms to form distorted CoO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-72°. In the fifth Co site, Co(5) is bonded to one O(10), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with four equivalent Co(3)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the sixth Co site, Co(6) is bonded to one O(1), two equivalent O(3), and two equivalent O(8) atoms to form CoO5 square pyramids that share corners with two equivalent Co(3)O4F2 octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-51°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(6) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(6) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(4) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Co(2), and two equivalent Co(5) atoms to form OMgCo3 trigonal pyramids that share corners with two equivalent O(7)MgCo3 tetrahedra, corners with two equivalent O(10)Mg2Co3 trigonal bipyramids, corners with two equivalent O(5)MgCo3 trigonal pyramids, and edges with two equivalent O(10)Mg2Co3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(5) atoms. In the seventh O site, O(7) is bonded to one Mg(1), one Co(2), and two equivalent Co(4) atoms to form distorted OMgCo3 tetrahedra that share corners with two equivalent O(7)MgCo3 tetrahedra, corners with two equivalent O(5)MgCo3 trigonal pyramids, and edges with two equivalent O(10)Mg2Co3 trigonal bipyramids. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(6) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. In the tenth O site, O(10) is bonded to two equivalent Mg(1), one Co(5), and two equivalent Co(2) atoms to form distorted OMg2Co3 trigonal bipyramids that share corners with two equivalent O(5)MgCo3 trigonal pyramids, edges with two equivalent O(7)MgCo3 tetrahedra, edges with two equivalent O(10)Mg2Co3 trigonal bipyramids, and edges with two equivalent O(5)MgCo3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in an L-shaped geometry to two equivalent Co(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.934
_cell_length_b   13.971
_cell_length_c   2.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.616
_symmetry_Int_Tables_number   1
_cell_volume   196.265
_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  0.420  0.320  0.000  1.0
  Co  Co1  1  0.024  0.993  0.000  1.0
  Co  Co2  1  0.925  0.369  0.000  1.0
  Co  Co3  1  0.043  0.658  0.000  1.0
  Co  Co4  1  0.581  0.133  0.500  1.0
  Co  Co5  1  0.480  0.513  0.500  1.0
  Co  Co6  1  0.468  0.852  0.500  1.0
  O  O7  1  0.170  0.928  0.500  1.0
  O  O8  1  0.238  0.603  0.500  1.0
  O  O9  1  0.331  0.775  0.000  1.0
  O  O10  1  0.366  0.078  0.000  1.0
  O  O11  1  0.272  0.449  0.000  1.0
  O  O12  1  0.697  0.564  0.000  1.0
  O  O13  1  0.683  0.224  0.000  1.0
  O  O14  1  0.684  0.906  0.000  1.0
  O  O15  1  0.884  0.060  0.500  1.0
  O  O16  1  0.669  0.396  0.500  1.0
  F  F17  1  0.161  0.280  0.500  1.0
  F  F18  1  0.863  0.724  0.500  1.0
[/CIF]
.
The material structure described by MgCo6(O5F)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(5), one O(7), two equivalent O(10), and two equivalent F(1) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Co(4)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Co(5)O6 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), one O(8), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with four equivalent Co(4)O5 square pyramids, corners with four equivalent Co(6)O5 square pyramids, and edges with two equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(10), and two equivalent F(1) atoms. In the third Co site, Co(3) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with four equivalent Co(5)O6 octahedra, corners with two equivalent Co(6)O5 square pyramids, and edges with two equivalent Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the fourth Co site, Co(4) is bonded to one O(9), two equivalent O(4), and two equivalent O(7) atoms to form distorted CoO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-72°. In the fifth Co site, Co(5) is bonded to one O(10), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with four equivalent Co(3)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the sixth Co site, Co(6) is bonded to one O(1), two equivalent O(3), and two equivalent O(8) atoms to form CoO5 square pyramids that share corners with two equivalent Co(3)O4F2 octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-51°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(6) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(6) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(4) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Co(2), and two equivalent Co(5) atoms to form OMgCo3 trigonal pyramids that share corners with two equivalent O(7)MgCo3 tetrahedra, corners with two equivalent O(10)Mg2Co3 trigonal bipyramids, corners with two equivalent O(5)MgCo3 trigonal pyramids, and edges with two equivalent O(10)Mg2Co3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(5) atoms. In the seventh O site, O(7) is bonded to one Mg(1), one Co(2), and two equivalent Co(4) atoms to form distorted OMgCo3 tetrahedra that share corners with two equivalent O(7)MgCo3 tetrahedra, corners with two equivalent O(5)MgCo3 trigonal pyramids, and edges with two equivalent O(10)Mg2Co3 trigonal bipyramids. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(6) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. In the tenth O site, O(10) is bonded to two equivalent Mg(1), one Co(5), and two equivalent Co(2) atoms to form distorted OMg2Co3 trigonal bipyramids that share corners with two equivalent O(5)MgCo3 trigonal pyramids, edges with two equivalent O(7)MgCo3 tetrahedra, edges with two equivalent O(10)Mg2Co3 trigonal bipyramids, and edges with two equivalent O(5)MgCo3 trigonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in an L-shaped geometry to two equivalent Co(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.934
_cell_length_b   13.971
_cell_length_c   2.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.616
_symmetry_Int_Tables_number   1
_cell_volume   196.265
_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  0.420  0.320  0.000  1.0
  Co  Co1  1  0.024  0.993  0.000  1.0
  Co  Co2  1  0.925  0.369  0.000  1.0
  Co  Co3  1  0.043  0.658  0.000  1.0
  Co  Co4  1  0.581  0.133  0.500  1.0
  Co  Co5  1  0.480  0.513  0.500  1.0
  Co  Co6  1  0.468  0.852  0.500  1.0
  O  O7  1  0.170  0.928  0.500  1.0
  O  O8  1  0.238  0.603  0.500  1.0
  O  O9  1  0.331  0.775  0.000  1.0
  O  O10  1  0.366  0.078  0.000  1.0
  O  O11  1  0.272  0.449  0.000  1.0
  O  O12  1  0.697  0.564  0.000  1.0
  O  O13  1  0.683  0.224  0.000  1.0
  O  O14  1  0.684  0.906  0.000  1.0
  O  O15  1  0.884  0.060  0.500  1.0
  O  O16  1  0.669  0.396  0.500  1.0
  F  F17  1  0.161  0.280  0.500  1.0
  F  F18  1  0.863  0.724  0.500  1.0
[/CIF]
.