The compound described by MgMn6(O2F)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(4)O4F2 octahedra, and edges with four equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one F(1), and one F(2) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(4)O4F2 octahedra, and corners with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-78°. In the third Mn site, Mn(3) is bonded to one O(3), two equivalent O(2), two equivalent O(4), and one F(1) atom to form distorted MnO5F octahedra that share  a cornercorner with one Mn(2)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Mn(4)O4F2 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles are 78°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with four equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles are 47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms to form OMgMn3 trigonal pyramids that share  a cornercorner with one O(4)Mn4 trigonal pyramid,  a cornercorner with one F(1)MgMn3 trigonal pyramid, corners with two equivalent O(3)MgMn3 trigonal pyramids, corners with three equivalent O(2)MgMn3 trigonal pyramids,  an edgeedge with one O(3)MgMn3 trigonal pyramid, edges with two equivalent O(4)Mn4 trigonal pyramids, and edges with two equivalent F(1)MgMn3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form distorted OMgMn3 trigonal pyramids that share  a cornercorner with one O(3)MgMn3 trigonal pyramid, corners with two equivalent O(2)MgMn3 trigonal pyramids, corners with two equivalent O(4)Mn4 trigonal pyramids, corners with five equivalent F(1)MgMn3 trigonal pyramids,  an edgeedge with one O(2)MgMn3 trigonal pyramid,  an edgeedge with one O(3)MgMn3 trigonal pyramid, and  an edgeedge with one O(4)Mn4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Mn(1), one Mn(4), and two equivalent Mn(3) atoms to form OMn4 trigonal pyramids that share  a cornercorner with one O(2)MgMn3 trigonal pyramid,  a cornercorner with one F(1)MgMn3 trigonal pyramid, corners with two equivalent O(3)MgMn3 trigonal pyramids, corners with three equivalent O(4)Mn4 trigonal pyramids,  an edgeedge with one O(3)MgMn3 trigonal pyramid, edges with two equivalent O(2)MgMn3 trigonal pyramids, and edges with two equivalent F(1)MgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted FMgMn3 trigonal pyramids that share  a cornercorner with one O(2)MgMn3 trigonal pyramid,  a cornercorner with one O(4)Mn4 trigonal pyramid, corners with five equivalent O(3)MgMn3 trigonal pyramids,  an edgeedge with one F(1)MgMn3 trigonal pyramid, edges with two equivalent O(2)MgMn3 trigonal pyramids, and edges with two equivalent O(4)Mn4 trigonal pyramids. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.516
_cell_length_b   5.972
_cell_length_c   5.972
_cell_angle_alpha   63.097
_cell_angle_beta   69.661
_cell_angle_gamma   69.658
_symmetry_Int_Tables_number   1
_cell_volume   218.216
_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  0.167  0.583  0.084  1.0
  Mn  Mn1  1  0.797  0.687  0.651  1.0
  Mn  Mn2  1  0.667  0.348  0.319  1.0
  Mn  Mn3  1  0.222  0.589  0.554  1.0
  Mn  Mn4  1  0.167  0.136  0.531  1.0
  Mn  Mn5  1  0.536  0.015  0.979  1.0
  Mn  Mn6  1  0.112  0.112  0.078  1.0
  O  O7  1  0.667  0.043  0.623  1.0
  O  O8  1  0.313  0.341  0.879  1.0
  O  O9  1  0.989  0.313  0.274  1.0
  O  O10  1  0.344  0.393  0.353  1.0
  O  O11  1  0.325  0.926  0.324  1.0
  O  O12  1  0.667  0.652  0.014  1.0
  O  O13  1  0.009  0.342  0.741  1.0
  O  O14  1  0.021  0.788  0.326  1.0
  F  F15  1  0.289  0.894  0.874  1.0
  F  F16  1  0.641  0.549  0.529  1.0
  F  F17  1  0.692  0.138  0.117  1.0
  F  F18  1  0.045  0.793  0.772  1.0
[/CIF]
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The compound described by MgMn6(O2F)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(4)O4F2 octahedra, and edges with four equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one F(1), and one F(2) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(4)O4F2 octahedra, and corners with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-78°. In the third Mn site, Mn(3) is bonded to one O(3), two equivalent O(2), two equivalent O(4), and one F(1) atom to form distorted MnO5F octahedra that share  a cornercorner with one Mn(2)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, edges with two equivalent Mn(4)O4F2 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles are 78°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with four equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles are 47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms to form OMgMn3 trigonal pyramids that share  a cornercorner with one O(4)Mn4 trigonal pyramid,  a cornercorner with one F(1)MgMn3 trigonal pyramid, corners with two equivalent O(3)MgMn3 trigonal pyramids, corners with three equivalent O(2)MgMn3 trigonal pyramids,  an edgeedge with one O(3)MgMn3 trigonal pyramid, edges with two equivalent O(4)Mn4 trigonal pyramids, and edges with two equivalent F(1)MgMn3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form distorted OMgMn3 trigonal pyramids that share  a cornercorner with one O(3)MgMn3 trigonal pyramid, corners with two equivalent O(2)MgMn3 trigonal pyramids, corners with two equivalent O(4)Mn4 trigonal pyramids, corners with five equivalent F(1)MgMn3 trigonal pyramids,  an edgeedge with one O(2)MgMn3 trigonal pyramid,  an edgeedge with one O(3)MgMn3 trigonal pyramid, and  an edgeedge with one O(4)Mn4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Mn(1), one Mn(4), and two equivalent Mn(3) atoms to form OMn4 trigonal pyramids that share  a cornercorner with one O(2)MgMn3 trigonal pyramid,  a cornercorner with one F(1)MgMn3 trigonal pyramid, corners with two equivalent O(3)MgMn3 trigonal pyramids, corners with three equivalent O(4)Mn4 trigonal pyramids,  an edgeedge with one O(3)MgMn3 trigonal pyramid, edges with two equivalent O(2)MgMn3 trigonal pyramids, and edges with two equivalent F(1)MgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted FMgMn3 trigonal pyramids that share  a cornercorner with one O(2)MgMn3 trigonal pyramid,  a cornercorner with one O(4)Mn4 trigonal pyramid, corners with five equivalent O(3)MgMn3 trigonal pyramids,  an edgeedge with one F(1)MgMn3 trigonal pyramid, edges with two equivalent O(2)MgMn3 trigonal pyramids, and edges with two equivalent O(4)Mn4 trigonal pyramids. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.516
_cell_length_b   5.972
_cell_length_c   5.972
_cell_angle_alpha   63.097
_cell_angle_beta   69.661
_cell_angle_gamma   69.658
_symmetry_Int_Tables_number   1
_cell_volume   218.216
_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  0.167  0.583  0.084  1.0
  Mn  Mn1  1  0.797  0.687  0.651  1.0
  Mn  Mn2  1  0.667  0.348  0.319  1.0
  Mn  Mn3  1  0.222  0.589  0.554  1.0
  Mn  Mn4  1  0.167  0.136  0.531  1.0
  Mn  Mn5  1  0.536  0.015  0.979  1.0
  Mn  Mn6  1  0.112  0.112  0.078  1.0
  O  O7  1  0.667  0.043  0.623  1.0
  O  O8  1  0.313  0.341  0.879  1.0
  O  O9  1  0.989  0.313  0.274  1.0
  O  O10  1  0.344  0.393  0.353  1.0
  O  O11  1  0.325  0.926  0.324  1.0
  O  O12  1  0.667  0.652  0.014  1.0
  O  O13  1  0.009  0.342  0.741  1.0
  O  O14  1  0.021  0.788  0.326  1.0
  F  F15  1  0.289  0.894  0.874  1.0
  F  F16  1  0.641  0.549  0.529  1.0
  F  F17  1  0.692  0.138  0.117  1.0
  F  F18  1  0.045  0.793  0.772  1.0
[/CIF]
.