The material described by MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(8), one F(2), and one F(3) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Mn(3)O3F2 trigonal bipyramids, corners with two equivalent Mn(1)O4F trigonal bipyramids, edges with two equivalent Mn(5)O4F2 octahedra, edges with two equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mn(2)O4F trigonal bipyramid, and  a faceface with one Mn(2)O4F trigonal bipyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(6), one O(8), and one F(4) atom to form MnO4F trigonal bipyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(5)O4F2 octahedra,  an edgeedge with one Mn(3)O3F2 trigonal bipyramid, and  an edgeedge with one Mn(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-64°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(8), and one F(3) atom to form distorted MnO4F trigonal bipyramids that share corners with three equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Mn(3)O3F2 trigonal bipyramid,  an edgeedge with one Mn(1)O4F trigonal bipyramid, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(5), one F(3), and one F(4) atom to form distorted MnO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mn(1)O4F trigonal bipyramid, and  an edgeedge with one Mn(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-70°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), one O(6), one O(7), one F(1), and one F(4) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(3)O3F2 trigonal bipyramids, corners with three equivalent Mn(1)O4F trigonal bipyramids,  an edgeedge with one Mn(5)O4F2 octahedra, and  an edgeedge with one Mn(6)O4F2 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one O(6), one O(8), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(1)O4F trigonal bipyramids, corners with three equivalent Mn(2)O4F trigonal bipyramids,  an edgeedge with one Mn(4)O4F2 octahedra,  an edgeedge with one Mn(6)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(4), one O(5), one O(7), one F(2), and one F(3) atom to form distorted MnO4F2 octahedra that share corners with three equivalent Mn(3)O3F2 trigonal bipyramids, corners with three equivalent Mn(2)O4F trigonal bipyramids,  an edgeedge with one Mn(4)O4F2 octahedra,  an edgeedge with one Mn(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Mn(4) and one Mn(6) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Mn(4) and one Mn(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) 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   5.174
_cell_length_b   5.125
_cell_length_c   8.886
_cell_angle_alpha   91.152
_cell_angle_beta   90.660
_cell_angle_gamma   81.704
_symmetry_Int_Tables_number   1
_cell_volume   233.123
_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  0.539  0.993  0.327  1.0
  Mn  Mn1  1  0.951  0.901  0.005  1.0
  Mn  Mn2  1  0.047  0.067  0.317  1.0
  Mn  Mn3  1  0.086  0.052  0.674  1.0
  Mn  Mn4  1  0.474  0.515  0.828  1.0
  Mn  Mn5  1  0.498  0.491  0.156  1.0
  Mn  Mn6  1  0.452  0.520  0.509  1.0
  O  O7  1  0.246  0.847  0.168  1.0
  O  O8  1  0.259  0.892  0.473  1.0
  O  O9  1  0.187  0.797  0.839  1.0
  O  O10  1  0.319  0.348  0.325  1.0
  O  O11  1  0.298  0.348  0.667  1.0
  O  O12  1  0.676  0.638  0.995  1.0
  O  O13  1  0.635  0.649  0.671  1.0
  O  O14  1  0.767  0.133  0.170  1.0
  F  F15  1  0.296  0.336  0.982  1.0
  F  F16  1  0.720  0.639  0.345  1.0
  F  F17  1  0.780  0.150  0.481  1.0
  F  F18  1  0.784  0.169  0.831  1.0
[/CIF]
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The material described by MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(8), one F(2), and one F(3) atom to form distorted MgO4F2 octahedra that share corners with two equivalent Mn(3)O3F2 trigonal bipyramids, corners with two equivalent Mn(1)O4F trigonal bipyramids, edges with two equivalent Mn(5)O4F2 octahedra, edges with two equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mn(2)O4F trigonal bipyramid, and  a faceface with one Mn(2)O4F trigonal bipyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(6), one O(8), and one F(4) atom to form MnO4F trigonal bipyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(5)O4F2 octahedra,  an edgeedge with one Mn(3)O3F2 trigonal bipyramid, and  an edgeedge with one Mn(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-64°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(8), and one F(3) atom to form distorted MnO4F trigonal bipyramids that share corners with three equivalent Mn(5)O4F2 octahedra, corners with three equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Mn(3)O3F2 trigonal bipyramid,  an edgeedge with one Mn(1)O4F trigonal bipyramid, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(5), one F(3), and one F(4) atom to form distorted MnO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with three equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(6)O4F2 octahedra,  an edgeedge with one Mn(1)O4F trigonal bipyramid, and  an edgeedge with one Mn(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-70°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), one O(6), one O(7), one F(1), and one F(4) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(3)O3F2 trigonal bipyramids, corners with three equivalent Mn(1)O4F trigonal bipyramids,  an edgeedge with one Mn(5)O4F2 octahedra, and  an edgeedge with one Mn(6)O4F2 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one O(6), one O(8), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(1)O4F trigonal bipyramids, corners with three equivalent Mn(2)O4F trigonal bipyramids,  an edgeedge with one Mn(4)O4F2 octahedra,  an edgeedge with one Mn(6)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(4), one O(5), one O(7), one F(2), and one F(3) atom to form distorted MnO4F2 octahedra that share corners with three equivalent Mn(3)O3F2 trigonal bipyramids, corners with three equivalent Mn(2)O4F trigonal bipyramids,  an edgeedge with one Mn(4)O4F2 octahedra,  an edgeedge with one Mn(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(2), one Mn(5), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Mn(4) and one Mn(6) atom. In the eighth O site, O(8) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Mn(4) and one Mn(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mn(2), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) 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   5.174
_cell_length_b   5.125
_cell_length_c   8.886
_cell_angle_alpha   91.152
_cell_angle_beta   90.660
_cell_angle_gamma   81.704
_symmetry_Int_Tables_number   1
_cell_volume   233.123
_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  0.539  0.993  0.327  1.0
  Mn  Mn1  1  0.951  0.901  0.005  1.0
  Mn  Mn2  1  0.047  0.067  0.317  1.0
  Mn  Mn3  1  0.086  0.052  0.674  1.0
  Mn  Mn4  1  0.474  0.515  0.828  1.0
  Mn  Mn5  1  0.498  0.491  0.156  1.0
  Mn  Mn6  1  0.452  0.520  0.509  1.0
  O  O7  1  0.246  0.847  0.168  1.0
  O  O8  1  0.259  0.892  0.473  1.0
  O  O9  1  0.187  0.797  0.839  1.0
  O  O10  1  0.319  0.348  0.325  1.0
  O  O11  1  0.298  0.348  0.667  1.0
  O  O12  1  0.676  0.638  0.995  1.0
  O  O13  1  0.635  0.649  0.671  1.0
  O  O14  1  0.767  0.133  0.170  1.0
  F  F15  1  0.296  0.336  0.982  1.0
  F  F16  1  0.720  0.639  0.345  1.0
  F  F17  1  0.780  0.150  0.481  1.0
  F  F18  1  0.784  0.169  0.831  1.0
[/CIF]
.