The material structure described by MgMn6(O5F)2 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(2)O5 square pyramids, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(2)O5 square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. In the second Mn site, Mn(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MnO5 square pyramids that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 49-69°. In the third Mn site, Mn(3) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(2)O5 square pyramids, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth Mn site, Mn(4) is bonded to four equivalent O(4) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OMgMn3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. F(1) is bonded in a 3-coordinate geometry to one Mn(4) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MgMn6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.025
_cell_length_b   6.402
_cell_length_c   2.957
_cell_angle_alpha   89.998
_cell_angle_beta   90.027
_cell_angle_gamma   104.120
_symmetry_Int_Tables_number   1
_cell_volume   220.724
_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  0.834  0.935  1.0
  Mn  Mn1  1  0.977  0.970  0.994  1.0
  Mn  Mn2  1  0.386  0.218  0.485  1.0
  Mn  Mn3  1  0.948  0.449  0.486  1.0
  Mn  Mn4  1  0.667  0.334  0.004  1.0
  Mn  Mn5  1  0.356  0.696  0.994  1.0
  Mn  Mn6  1  0.667  0.833  0.509  1.0
  O  O7  1  0.096  0.998  0.436  1.0
  O  O8  1  0.967  0.267  0.991  1.0
  O  O9  1  0.366  0.400  0.991  1.0
  O  O10  1  0.990  0.660  0.982  1.0
  O  O11  1  0.676  0.033  0.008  1.0
  O  O12  1  0.559  0.273  0.502  1.0
  O  O13  1  0.238  0.668  0.436  1.0
  O  O14  1  0.775  0.394  0.502  1.0
  O  O15  1  0.657  0.634  0.008  1.0
  O  O16  1  0.344  0.007  0.981  1.0
  F  F17  1  0.475  0.764  0.534  1.0
  F  F18  1  0.858  0.902  0.535  1.0
[/CIF]
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The material structure described by MgMn6(O5F)2 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(2)O5 square pyramids, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(2)O5 square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. In the second Mn site, Mn(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MnO5 square pyramids that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 49-69°. In the third Mn site, Mn(3) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(2)O5 square pyramids, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth Mn site, Mn(4) is bonded to four equivalent O(4) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OMgMn3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. F(1) is bonded in a 3-coordinate geometry to one Mn(4) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MgMn6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.025
_cell_length_b   6.402
_cell_length_c   2.957
_cell_angle_alpha   89.998
_cell_angle_beta   90.027
_cell_angle_gamma   104.120
_symmetry_Int_Tables_number   1
_cell_volume   220.724
_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  0.834  0.935  1.0
  Mn  Mn1  1  0.977  0.970  0.994  1.0
  Mn  Mn2  1  0.386  0.218  0.485  1.0
  Mn  Mn3  1  0.948  0.449  0.486  1.0
  Mn  Mn4  1  0.667  0.334  0.004  1.0
  Mn  Mn5  1  0.356  0.696  0.994  1.0
  Mn  Mn6  1  0.667  0.833  0.509  1.0
  O  O7  1  0.096  0.998  0.436  1.0
  O  O8  1  0.967  0.267  0.991  1.0
  O  O9  1  0.366  0.400  0.991  1.0
  O  O10  1  0.990  0.660  0.982  1.0
  O  O11  1  0.676  0.033  0.008  1.0
  O  O12  1  0.559  0.273  0.502  1.0
  O  O13  1  0.238  0.668  0.436  1.0
  O  O14  1  0.775  0.394  0.502  1.0
  O  O15  1  0.657  0.634  0.008  1.0
  O  O16  1  0.344  0.007  0.981  1.0
  F  F17  1  0.475  0.764  0.534  1.0
  F  F18  1  0.858  0.902  0.535  1.0
[/CIF]
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