The crystal structure described by MgMn6(O2F)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(5), two equivalent O(3), and one F(3) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(5), two equivalent O(3), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(4)O4F square pyramids,  an edgeedge with one Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(3)O4F2 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with three equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Mn(1)O4F2 octahedra, and  an edgeedge with one Mn(3)O4F2 octahedra. In the third Mn site, Mn(3) is bonded to one O(2), one O(6), two equivalent O(4), one F(1), and one F(3) atom to form distorted MnO4F2 octahedra that share corners with three equivalent Mn(4)O4F square pyramids, corners with three equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Mn(1)O4F2 octahedra, and  an edgeedge with one Mn(2)O4F2 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and one F(1) atom to form distorted MnO4F square pyramids that share corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and  an edgeedge with one Mn(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-50°. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent F(2) atoms. In the sixth Mn site, Mn(6) is bonded to one O(6), two equivalent O(4), and two equivalent F(2) atoms to form distorted MnO3F2 trigonal bipyramids that share corners with three equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and  an edgeedge with one Mn(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 45-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Mn(2) and one Mn(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(6) atom. There are three inequivalent F sites. In the first F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Mn(1), and one Mn(3) atom. In the second F site, F(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third F site, F(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. is represented by the CIF card [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.306
_cell_length_b   5.306
_cell_length_c   8.998
_cell_angle_alpha   91.700
_cell_angle_beta   88.300
_cell_angle_gamma   104.330
_symmetry_Int_Tables_number   1
_cell_volume   245.303
_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  0.696  0.304  0.016  1.0
  Mn  Mn1  1  0.030  0.970  0.009  1.0
  Mn  Mn2  1  0.993  0.007  0.332  1.0
  Mn  Mn3  1  0.987  0.013  0.645  1.0
  Mn  Mn4  1  0.449  0.551  0.823  1.0
  Mn  Mn5  1  0.399  0.601  0.171  1.0
  Mn  Mn6  1  0.583  0.417  0.512  1.0
  O  O7  1  0.166  0.834  0.169  1.0
  O  O8  1  0.134  0.866  0.492  1.0
  O  O9  1  0.321  0.300  0.992  1.0
  O  O10  1  0.304  0.302  0.666  1.0
  O  O11  1  0.700  0.679  0.992  1.0
  O  O12  1  0.698  0.696  0.666  1.0
  O  O13  1  0.863  0.137  0.155  1.0
  O  O14  1  0.827  0.173  0.498  1.0
  F  F15  1  0.189  0.811  0.843  1.0
  F  F16  1  0.334  0.307  0.332  1.0
  F  F17  1  0.693  0.666  0.332  1.0
  F  F18  1  0.849  0.151  0.846  1.0
[/CIF]
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The crystal structure described by MgMn6(O2F)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(5), two equivalent O(3), and one F(3) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(5), two equivalent O(3), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(4)O4F square pyramids,  an edgeedge with one Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(3)O4F2 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with three equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Mn(1)O4F2 octahedra, and  an edgeedge with one Mn(3)O4F2 octahedra. In the third Mn site, Mn(3) is bonded to one O(2), one O(6), two equivalent O(4), one F(1), and one F(3) atom to form distorted MnO4F2 octahedra that share corners with three equivalent Mn(4)O4F square pyramids, corners with three equivalent Mn(6)O3F2 trigonal bipyramids,  an edgeedge with one Mn(1)O4F2 octahedra, and  an edgeedge with one Mn(2)O4F2 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and one F(1) atom to form distorted MnO4F square pyramids that share corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and  an edgeedge with one Mn(6)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-50°. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent F(2) atoms. In the sixth Mn site, Mn(6) is bonded to one O(6), two equivalent O(4), and two equivalent F(2) atoms to form distorted MnO3F2 trigonal bipyramids that share corners with three equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and  an edgeedge with one Mn(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 45-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Mn(2) and one Mn(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(6) atom. There are three inequivalent F sites. In the first F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one Mn(1), and one Mn(3) atom. In the second F site, F(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third F site, F(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. is represented by the CIF card [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.306
_cell_length_b   5.306
_cell_length_c   8.998
_cell_angle_alpha   91.700
_cell_angle_beta   88.300
_cell_angle_gamma   104.330
_symmetry_Int_Tables_number   1
_cell_volume   245.303
_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  0.696  0.304  0.016  1.0
  Mn  Mn1  1  0.030  0.970  0.009  1.0
  Mn  Mn2  1  0.993  0.007  0.332  1.0
  Mn  Mn3  1  0.987  0.013  0.645  1.0
  Mn  Mn4  1  0.449  0.551  0.823  1.0
  Mn  Mn5  1  0.399  0.601  0.171  1.0
  Mn  Mn6  1  0.583  0.417  0.512  1.0
  O  O7  1  0.166  0.834  0.169  1.0
  O  O8  1  0.134  0.866  0.492  1.0
  O  O9  1  0.321  0.300  0.992  1.0
  O  O10  1  0.304  0.302  0.666  1.0
  O  O11  1  0.700  0.679  0.992  1.0
  O  O12  1  0.698  0.696  0.666  1.0
  O  O13  1  0.863  0.137  0.155  1.0
  O  O14  1  0.827  0.173  0.498  1.0
  F  F15  1  0.189  0.811  0.843  1.0
  F  F16  1  0.334  0.307  0.332  1.0
  F  F17  1  0.693  0.666  0.332  1.0
  F  F18  1  0.849  0.151  0.846  1.0
[/CIF]
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