The material structure described by MgMn6(O2F)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and edges with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra and corners with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(3), one F(1), and one F(2) atom. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and edges with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), one F(1), and one F(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(3), and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) 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 Mn(1), one Mn(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. is represented by the CIF card [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.646
_cell_length_b   5.869
_cell_length_c   5.642
_cell_angle_alpha   74.954
_cell_angle_beta   69.708
_cell_angle_gamma   69.766
_symmetry_Int_Tables_number   1
_cell_volume   220.007
_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  0.337  0.164  0.664  1.0
  Mn  Mn1  1  0.837  0.664  0.664  1.0
  Mn  Mn2  1  0.698  0.386  0.283  1.0
  Mn  Mn3  1  0.337  0.663  0.664  1.0
  Mn  Mn4  1  0.145  0.308  0.288  1.0
  Mn  Mn5  1  0.529  0.019  0.039  1.0
  Mn  Mn6  1  0.976  0.941  0.044  1.0
  O  O7  1  0.330  0.335  0.943  1.0
  O  O8  1  0.630  0.562  0.567  1.0
  O  O9  1  0.956  0.165  0.261  1.0
  O  O10  1  0.717  0.162  0.066  1.0
  O  O11  1  0.044  0.765  0.760  1.0
  O  O12  1  0.344  0.992  0.384  1.0
  O  O13  1  0.682  0.688  0.021  1.0
  O  O14  1  0.992  0.639  0.306  1.0
  F  F15  1  0.620  0.042  0.643  1.0
  F  F16  1  0.288  0.886  0.934  1.0
  F  F17  1  0.385  0.441  0.394  1.0
  F  F18  1  0.054  0.285  0.684  1.0
[/CIF]
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The material structure described by MgMn6(O2F)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MgO2F4 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and edges with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O2F4 octahedra and corners with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(3), one F(1), and one F(2) atom. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and edges with two equivalent Mg(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), one F(1), and one F(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(3), and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) 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 Mn(1), one Mn(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom. is represented by the CIF card [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.646
_cell_length_b   5.869
_cell_length_c   5.642
_cell_angle_alpha   74.954
_cell_angle_beta   69.708
_cell_angle_gamma   69.766
_symmetry_Int_Tables_number   1
_cell_volume   220.007
_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  0.337  0.164  0.664  1.0
  Mn  Mn1  1  0.837  0.664  0.664  1.0
  Mn  Mn2  1  0.698  0.386  0.283  1.0
  Mn  Mn3  1  0.337  0.663  0.664  1.0
  Mn  Mn4  1  0.145  0.308  0.288  1.0
  Mn  Mn5  1  0.529  0.019  0.039  1.0
  Mn  Mn6  1  0.976  0.941  0.044  1.0
  O  O7  1  0.330  0.335  0.943  1.0
  O  O8  1  0.630  0.562  0.567  1.0
  O  O9  1  0.956  0.165  0.261  1.0
  O  O10  1  0.717  0.162  0.066  1.0
  O  O11  1  0.044  0.765  0.760  1.0
  O  O12  1  0.344  0.992  0.384  1.0
  O  O13  1  0.682  0.688  0.021  1.0
  O  O14  1  0.992  0.639  0.306  1.0
  F  F15  1  0.620  0.042  0.643  1.0
  F  F16  1  0.288  0.886  0.934  1.0
  F  F17  1  0.385  0.441  0.394  1.0
  F  F18  1  0.054  0.285  0.684  1.0
[/CIF]
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