The structure described by MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(6), two equivalent O(7), and two equivalent F(1) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Mn(6)O4F square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(7), and two equivalent F(1) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(8), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent F(4) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(5)O4F2 octahedra, corners with four equivalent Mn(6)O4F square pyramids, and edges with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(7), two equivalent O(3), and two equivalent F(3) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fifth Mn site, Mn(5) is bonded to one O(2), one O(8), two equivalent O(5), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(4), two equivalent O(6), and one F(4) atom to form MnO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(6)O4F square pyramids. The corner-sharing octahedral tilt angles range from 47-75°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(4) atoms to form OMgMn3 trigonal pyramids that share corners with two equivalent O(6)MgMn3 tetrahedra, corners with two equivalent O(7)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(3)MgMn3 trigonal pyramids, and edges with two equivalent O(7)Mg2Mn3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(6) atoms to form distorted OMgMn3 tetrahedra that share corners with two equivalent O(6)MgMn3 tetrahedra, corners with two equivalent O(3)MgMn3 trigonal pyramids, and edges with two equivalent O(7)Mg2Mn3 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Mg(1), one Mn(4), and two equivalent Mn(1) atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with two equivalent O(3)MgMn3 trigonal pyramids, edges with two equivalent O(6)MgMn3 tetrahedra, edges with two equivalent O(7)Mg2Mn3 trigonal bipyramids, and edges with two equivalent O(3)MgMn3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(5) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mn(2) and two equivalent Mn(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(6) and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   14.170
_cell_length_c   3.045
_cell_angle_alpha   89.792
_cell_angle_beta   89.754
_cell_angle_gamma   92.052
_symmetry_Int_Tables_number   1
_cell_volume   220.629
_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  0.380  0.988  0.997  1.0
  Mn  Mn1  1  0.870  0.034  0.998  1.0
  Mn  Mn2  1  0.007  0.344  0.001  1.0
  Mn  Mn3  1  0.110  0.646  0.001  1.0
  Mn  Mn4  1  0.394  0.178  0.501  1.0
  Mn  Mn5  1  0.596  0.506  0.501  1.0
  Mn  Mn6  1  0.563  0.805  0.499  1.0
  O  O7  1  0.172  0.282  0.502  1.0
  O  O8  1  0.280  0.588  0.501  1.0
  O  O9  1  0.200  0.114  0.988  1.0
  O  O10  1  0.377  0.747  0.000  1.0
  O  O11  1  0.779  0.566  0.001  1.0
  O  O12  1  0.658  0.893  0.998  1.0
  O  O13  1  0.604  0.061  0.498  1.0
  O  O14  1  0.834  0.403  0.502  1.0
  F  F15  1  0.146  0.947  0.498  1.0
  F  F16  1  0.391  0.439  0.001  1.0
  F  F17  1  0.636  0.230  0.014  1.0
  F  F18  1  0.916  0.722  0.499  1.0
[/CIF]
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The structure described by MgMn6(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(6), two equivalent O(7), and two equivalent F(1) atoms to form distorted MgO4F2 octahedra that share corners with two equivalent Mn(6)O4F square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(7), and two equivalent F(1) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(8), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent F(4) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(5)O4F2 octahedra, corners with four equivalent Mn(6)O4F square pyramids, and edges with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(7), two equivalent O(3), and two equivalent F(3) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mg(1)O4F2 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fifth Mn site, Mn(5) is bonded to one O(2), one O(8), two equivalent O(5), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(4), two equivalent O(6), and one F(4) atom to form MnO4F square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(6)O4F square pyramids. The corner-sharing octahedral tilt angles range from 47-75°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(4) atoms to form OMgMn3 trigonal pyramids that share corners with two equivalent O(6)MgMn3 tetrahedra, corners with two equivalent O(7)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(3)MgMn3 trigonal pyramids, and edges with two equivalent O(7)Mg2Mn3 trigonal bipyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(6) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(6) atoms to form distorted OMgMn3 tetrahedra that share corners with two equivalent O(6)MgMn3 tetrahedra, corners with two equivalent O(3)MgMn3 trigonal pyramids, and edges with two equivalent O(7)Mg2Mn3 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Mg(1), one Mn(4), and two equivalent Mn(1) atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with two equivalent O(3)MgMn3 trigonal pyramids, edges with two equivalent O(6)MgMn3 tetrahedra, edges with two equivalent O(7)Mg2Mn3 trigonal bipyramids, and edges with two equivalent O(3)MgMn3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(5) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mn(2) and two equivalent Mn(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(6) and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn6(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   14.170
_cell_length_c   3.045
_cell_angle_alpha   89.792
_cell_angle_beta   89.754
_cell_angle_gamma   92.052
_symmetry_Int_Tables_number   1
_cell_volume   220.629
_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  0.380  0.988  0.997  1.0
  Mn  Mn1  1  0.870  0.034  0.998  1.0
  Mn  Mn2  1  0.007  0.344  0.001  1.0
  Mn  Mn3  1  0.110  0.646  0.001  1.0
  Mn  Mn4  1  0.394  0.178  0.501  1.0
  Mn  Mn5  1  0.596  0.506  0.501  1.0
  Mn  Mn6  1  0.563  0.805  0.499  1.0
  O  O7  1  0.172  0.282  0.502  1.0
  O  O8  1  0.280  0.588  0.501  1.0
  O  O9  1  0.200  0.114  0.988  1.0
  O  O10  1  0.377  0.747  0.000  1.0
  O  O11  1  0.779  0.566  0.001  1.0
  O  O12  1  0.658  0.893  0.998  1.0
  O  O13  1  0.604  0.061  0.498  1.0
  O  O14  1  0.834  0.403  0.502  1.0
  F  F15  1  0.146  0.947  0.498  1.0
  F  F16  1  0.391  0.439  0.001  1.0
  F  F17  1  0.636  0.230  0.014  1.0
  F  F18  1  0.916  0.722  0.499  1.0
[/CIF]
.