The material structure described by MgCo4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) 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 distorted MgO4F2 octahedra that share corners with four equivalent Co(1)O4F2 octahedra,  a cornercorner with one Co(3)O4F square pyramid,  a cornercorner with one Co(4)O5 trigonal bipyramid,  an edgeedge with one Co(3)O4F square pyramid,  an edgeedge with one Co(4)O5 trigonal bipyramid, and faces with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. 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 four equivalent Mg(1)O4F2 octahedra, corners with three equivalent Co(3)O4F square pyramids, corners with three equivalent Co(4)O5 trigonal bipyramids, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. 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, corners with three equivalent Co(4)O5 trigonal bipyramids, edges with two equivalent Co(1)O4F2 octahedra, and faces with two equivalent Mg(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 CoO4F 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(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Co(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-80°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Co(1)O4F2 octahedra, corners with three equivalent Co(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Co(3)O4F square pyramids. The corner-sharing octahedral tilt angles range from 38-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), 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 to one Mg(1), one Co(2), one Co(3), and one Co(4) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. 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 to one Mg(1), one Co(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OMgCo3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted 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 4-coordinate geometry to one Mg(1), one Co(1), one Co(2), and one Co(3) 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(2) atom. is represented by the CIF card [CIF]
data_MgCo4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.116
_cell_length_c   5.659
_cell_angle_alpha   92.264
_cell_angle_beta   86.344
_cell_angle_gamma   106.305
_symmetry_Int_Tables_number   1
_cell_volume   146.334
_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  0.973  0.472  0.505  1.0
  Co  Co1  1  0.013  0.994  0.012  1.0
  Co  Co2  1  0.018  0.988  0.509  1.0
  Co  Co3  1  0.505  0.500  0.251  1.0
  Co  Co4  1  0.424  0.601  0.772  1.0
  O  O5  1  0.170  0.803  0.745  1.0
  O  O6  1  0.315  0.310  0.006  1.0
  O  O7  1  0.300  0.325  0.510  1.0
  O  O8  1  0.687  0.711  0.007  1.0
  O  O9  1  0.704  0.677  0.507  1.0
  O  O10  1  0.881  0.145  0.281  1.0
  F  F11  1  0.162  0.759  0.258  1.0
  F  F12  1  0.848  0.202  0.762  1.0
[/CIF]
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The material structure described by MgCo4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) 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 distorted MgO4F2 octahedra that share corners with four equivalent Co(1)O4F2 octahedra,  a cornercorner with one Co(3)O4F square pyramid,  a cornercorner with one Co(4)O5 trigonal bipyramid,  an edgeedge with one Co(3)O4F square pyramid,  an edgeedge with one Co(4)O5 trigonal bipyramid, and faces with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. 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 four equivalent Mg(1)O4F2 octahedra, corners with three equivalent Co(3)O4F square pyramids, corners with three equivalent Co(4)O5 trigonal bipyramids, and edges with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. 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, corners with three equivalent Co(4)O5 trigonal bipyramids, edges with two equivalent Co(1)O4F2 octahedra, and faces with two equivalent Mg(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 CoO4F 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(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Co(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-80°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Co(1)O4F2 octahedra, corners with three equivalent Co(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Co(3)O4F square pyramids. The corner-sharing octahedral tilt angles range from 38-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), 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 to one Mg(1), one Co(2), one Co(3), and one Co(4) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. 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 to one Mg(1), one Co(2), one Co(3), and one Co(4) atom to form a mixture of distorted corner and edge-sharing OMgCo3 tetrahedra. In the sixth O site, O(6) is bonded in a distorted 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 4-coordinate geometry to one Mg(1), one Co(1), one Co(2), and one Co(3) 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(2) atom. is represented by the CIF card [CIF]
data_MgCo4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.279
_cell_length_b   5.116
_cell_length_c   5.659
_cell_angle_alpha   92.264
_cell_angle_beta   86.344
_cell_angle_gamma   106.305
_symmetry_Int_Tables_number   1
_cell_volume   146.334
_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  0.973  0.472  0.505  1.0
  Co  Co1  1  0.013  0.994  0.012  1.0
  Co  Co2  1  0.018  0.988  0.509  1.0
  Co  Co3  1  0.505  0.500  0.251  1.0
  Co  Co4  1  0.424  0.601  0.772  1.0
  O  O5  1  0.170  0.803  0.745  1.0
  O  O6  1  0.315  0.310  0.006  1.0
  O  O7  1  0.300  0.325  0.510  1.0
  O  O8  1  0.687  0.711  0.007  1.0
  O  O9  1  0.704  0.677  0.507  1.0
  O  O10  1  0.881  0.145  0.281  1.0
  F  F11  1  0.162  0.759  0.258  1.0
  F  F12  1  0.848  0.202  0.762  1.0
[/CIF]
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