The material described by MgMn6(O5F)2 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(3)O4F square pyramids, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(3)O4F square pyramids, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(4)O6 octahedra, corners with four equivalent Mn(3)O4F square pyramids, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) 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 two equivalent Mg(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(3)O4F square pyramids. The corner-sharing octahedral tilt angles range from 46-73°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with eight equivalent Mn(2)O4F2 octahedra and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted corner-sharing OMgMn3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. F(1) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_MgMn6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   14.599
_cell_length_c   2.924
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.895
_symmetry_Int_Tables_number   1
_cell_volume   215.186
_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  0.500  0.000  0.991  1.0
  Mn  Mn1  1  0.000  0.000  0.990  1.0
  Mn  Mn2  1  0.975  0.354  0.990  1.0
  Mn  Mn3  1  0.025  0.646  0.990  1.0
  Mn  Mn4  1  0.492  0.194  0.490  1.0
  Mn  Mn5  1  0.500  0.500  0.490  1.0
  Mn  Mn6  1  0.508  0.806  0.490  1.0
  O  O7  1  0.178  0.589  0.490  1.0
  O  O8  1  0.216  0.956  0.491  1.0
  O  O9  1  0.329  0.119  0.990  1.0
  O  O10  1  0.304  0.748  0.990  1.0
  O  O11  1  0.315  0.433  0.990  1.0
  O  O12  1  0.696  0.252  0.990  1.0
  O  O13  1  0.685  0.567  0.990  1.0
  O  O14  1  0.671  0.881  0.990  1.0
  O  O15  1  0.784  0.044  0.491  1.0
  O  O16  1  0.822  0.411  0.490  1.0
  F  F17  1  0.152  0.283  0.490  1.0
  F  F18  1  0.848  0.717  0.490  1.0
[/CIF]
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The material described by MgMn6(O5F)2 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(3)O4F square pyramids, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(3)O4F square pyramids, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(4)O6 octahedra, corners with four equivalent Mn(3)O4F square pyramids, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) 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 two equivalent Mg(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(3)O4F square pyramids. The corner-sharing octahedral tilt angles range from 46-73°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with eight equivalent Mn(2)O4F2 octahedra and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted corner-sharing OMgMn3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. F(1) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_MgMn6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   14.599
_cell_length_c   2.924
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.895
_symmetry_Int_Tables_number   1
_cell_volume   215.186
_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  0.500  0.000  0.991  1.0
  Mn  Mn1  1  0.000  0.000  0.990  1.0
  Mn  Mn2  1  0.975  0.354  0.990  1.0
  Mn  Mn3  1  0.025  0.646  0.990  1.0
  Mn  Mn4  1  0.492  0.194  0.490  1.0
  Mn  Mn5  1  0.500  0.500  0.490  1.0
  Mn  Mn6  1  0.508  0.806  0.490  1.0
  O  O7  1  0.178  0.589  0.490  1.0
  O  O8  1  0.216  0.956  0.491  1.0
  O  O9  1  0.329  0.119  0.990  1.0
  O  O10  1  0.304  0.748  0.990  1.0
  O  O11  1  0.315  0.433  0.990  1.0
  O  O12  1  0.696  0.252  0.990  1.0
  O  O13  1  0.685  0.567  0.990  1.0
  O  O14  1  0.671  0.881  0.990  1.0
  O  O15  1  0.784  0.044  0.491  1.0
  O  O16  1  0.822  0.411  0.490  1.0
  F  F17  1  0.152  0.283  0.490  1.0
  F  F18  1  0.848  0.717  0.490  1.0
[/CIF]
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