The material described by MgCo6(O5F)2 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MgO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with four equivalent Co(4)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with eight equivalent Co(3)O5F octahedra and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(2), and two equivalent F(1) atoms. In the third Co site, Co(3) is bonded to one O(1), two equivalent O(3), two equivalent O(4), and one F(1) atom to form CoO5F octahedra that share corners with four equivalent Co(1)O6 octahedra and edges with two equivalent Co(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Co site, Co(4) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form CoO6 octahedra that share edges with two equivalent Co(4)O6 octahedra and edges with four equivalent Mg(1)O6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Co(4), and two equivalent Co(2) atoms to form a mixture of distorted corner and edge-sharing OMg2Co3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Co(4) atoms. F(1) is bonded in a 3-coordinate geometry to one Co(3) and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_MgCo6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.956
_cell_length_b   14.009
_cell_length_c   2.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   86.857
_symmetry_Int_Tables_number   1
_cell_volume   198.465
_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  0.000  0.500  0.985  1.0
  Co  Co1  1  0.000  0.000  0.989  1.0
  Co  Co2  1  0.854  0.308  0.986  1.0
  Co  Co3  1  0.146  0.692  0.986  1.0
  Co  Co4  1  0.467  0.144  0.488  1.0
  Co  Co5  1  0.500  0.500  0.485  1.0
  Co  Co6  1  0.533  0.856  0.488  1.0
  O  O7  1  0.175  0.937  0.489  1.0
  O  O8  1  0.179  0.586  0.485  1.0
  O  O9  1  0.397  0.780  0.988  1.0
  O  O10  1  0.296  0.087  0.988  1.0
  O  O11  1  0.357  0.431  0.985  1.0
  O  O12  1  0.643  0.569  0.985  1.0
  O  O13  1  0.603  0.220  0.988  1.0
  O  O14  1  0.704  0.913  0.988  1.0
  O  O15  1  0.825  0.063  0.489  1.0
  O  O16  1  0.821  0.414  0.485  1.0
  F  F17  1  0.100  0.255  0.487  1.0
  F  F18  1  0.900  0.745  0.487  1.0
[/CIF]
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The material described by MgCo6(O5F)2 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MgO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with four equivalent Co(4)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with eight equivalent Co(3)O5F octahedra and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(2), and two equivalent F(1) atoms. In the third Co site, Co(3) is bonded to one O(1), two equivalent O(3), two equivalent O(4), and one F(1) atom to form CoO5F octahedra that share corners with four equivalent Co(1)O6 octahedra and edges with two equivalent Co(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Co site, Co(4) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form CoO6 octahedra that share edges with two equivalent Co(4)O6 octahedra and edges with four equivalent Mg(1)O6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), one Co(4), and two equivalent Co(2) atoms to form a mixture of distorted corner and edge-sharing OMg2Co3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Co(4) atoms. F(1) is bonded in a 3-coordinate geometry to one Co(3) and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_MgCo6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.956
_cell_length_b   14.009
_cell_length_c   2.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   86.857
_symmetry_Int_Tables_number   1
_cell_volume   198.465
_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  0.000  0.500  0.985  1.0
  Co  Co1  1  0.000  0.000  0.989  1.0
  Co  Co2  1  0.854  0.308  0.986  1.0
  Co  Co3  1  0.146  0.692  0.986  1.0
  Co  Co4  1  0.467  0.144  0.488  1.0
  Co  Co5  1  0.500  0.500  0.485  1.0
  Co  Co6  1  0.533  0.856  0.488  1.0
  O  O7  1  0.175  0.937  0.489  1.0
  O  O8  1  0.179  0.586  0.485  1.0
  O  O9  1  0.397  0.780  0.988  1.0
  O  O10  1  0.296  0.087  0.988  1.0
  O  O11  1  0.357  0.431  0.985  1.0
  O  O12  1  0.643  0.569  0.985  1.0
  O  O13  1  0.603  0.220  0.988  1.0
  O  O14  1  0.704  0.913  0.988  1.0
  O  O15  1  0.825  0.063  0.489  1.0
  O  O16  1  0.821  0.414  0.485  1.0
  F  F17  1  0.100  0.255  0.487  1.0
  F  F18  1  0.900  0.745  0.487  1.0
[/CIF]
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