The material described by MgCo4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(5), one O(6), and one F(2) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with three equivalent Co(3)O4F square pyramids and edges with two equivalent Co(2)O4F2 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with three equivalent Co(3)O4F square pyramids and edges with two equivalent Co(1)O4F2 octahedra. In the third Co site, Co(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form distorted corner-sharing CoO4F square pyramids. The corner-sharing octahedral tilt angles range from 39-53°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one Co(4) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_MgCo4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.142
_cell_length_c   5.843
_cell_angle_alpha   93.393
_cell_angle_beta   86.651
_cell_angle_gamma   107.072
_symmetry_Int_Tables_number   1
_cell_volume   147.144
_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  0.708  0.298  0.513  1.0
  Co  Co1  1  0.009  0.992  0.003  1.0
  Co  Co2  1  0.034  0.968  0.496  1.0
  Co  Co3  1  0.464  0.537  0.235  1.0
  Co  Co4  1  0.398  0.603  0.756  1.0
  O  O5  1  0.175  0.824  0.744  1.0
  O  O6  1  0.294  0.321  0.989  1.0
  O  O7  1  0.319  0.301  0.496  1.0
  O  O8  1  0.679  0.707  0.989  1.0
  O  O9  1  0.699  0.683  0.496  1.0
  O  O10  1  0.882  0.120  0.277  1.0
  F  F11  1  0.216  0.783  0.244  1.0
  F  F12  1  0.831  0.169  0.763  1.0
[/CIF]
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The material described by MgCo4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(5), one O(6), and one F(2) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with three equivalent Co(3)O4F square pyramids and edges with two equivalent Co(2)O4F2 octahedra. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with three equivalent Co(3)O4F square pyramids and edges with two equivalent Co(1)O4F2 octahedra. In the third Co site, Co(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form distorted corner-sharing CoO4F square pyramids. The corner-sharing octahedral tilt angles range from 39-53°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one Co(4) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. is represented by the CIF card [CIF]
data_MgCo4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.142
_cell_length_c   5.843
_cell_angle_alpha   93.393
_cell_angle_beta   86.651
_cell_angle_gamma   107.072
_symmetry_Int_Tables_number   1
_cell_volume   147.144
_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  0.708  0.298  0.513  1.0
  Co  Co1  1  0.009  0.992  0.003  1.0
  Co  Co2  1  0.034  0.968  0.496  1.0
  Co  Co3  1  0.464  0.537  0.235  1.0
  Co  Co4  1  0.398  0.603  0.756  1.0
  O  O5  1  0.175  0.824  0.744  1.0
  O  O6  1  0.294  0.321  0.989  1.0
  O  O7  1  0.319  0.301  0.496  1.0
  O  O8  1  0.679  0.707  0.989  1.0
  O  O9  1  0.699  0.683  0.496  1.0
  O  O10  1  0.882  0.120  0.277  1.0
  F  F11  1  0.216  0.783  0.244  1.0
  F  F12  1  0.831  0.169  0.763  1.0
[/CIF]
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