The material structure described by MgMn6(O5F)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, edges with four equivalent Mn(4)O5F octahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one O(5), and two equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with four equivalent Mn(4)O5F octahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-57°. In the second Mn site, Mn(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(3)O4F2 octahedra, corners with four equivalent Mn(4)O5F octahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-55°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O5 trigonal bipyramids, and edges with two equivalent Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), one O(5), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Mn(3)O4F2 octahedra,  an edgeedge with one Mn(4)O5F octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Mn(4) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mn(4), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. F(1) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Mn(4) atom. is represented by the CIF file [CIF]
data_MgMn6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   7.514
_cell_length_c   5.707
_cell_angle_alpha   98.104
_cell_angle_beta   99.131
_cell_angle_gamma   84.440
_symmetry_Int_Tables_number   1
_cell_volume   212.430
_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  0.161  0.161  1.0
  Mn  Mn1  1  0.435  0.969  0.545  1.0
  Mn  Mn2  1  0.500  0.661  0.161  1.0
  Mn  Mn3  1  0.565  0.352  0.777  1.0
  Mn  Mn4  1  1.000  0.661  0.661  1.0
  Mn  Mn5  1  0.003  0.324  0.322  1.0
  Mn  Mn6  1  0.997  0.997  1.000  1.0
  O  O7  1  0.869  0.423  0.606  1.0
  O  O8  1  0.873  0.098  0.299  1.0
  O  O9  1  0.647  0.089  0.835  1.0
  O  O10  1  0.650  0.746  0.487  1.0
  O  O11  1  0.663  0.409  0.131  1.0
  O  O12  1  0.349  0.575  0.835  1.0
  O  O13  1  0.353  0.232  0.487  1.0
  O  O14  1  0.337  0.913  0.191  1.0
  O  O15  1  0.127  0.223  0.023  1.0
  O  O16  1  0.131  0.898  0.716  1.0
  F  F17  1  0.841  0.768  0.999  1.0
  F  F18  1  0.159  0.553  0.323  1.0
[/CIF]
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The material structure described by MgMn6(O5F)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, corners with two equivalent Mn(1)O5 trigonal bipyramids, edges with four equivalent Mn(4)O5F octahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one O(5), and two equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Mn(3)O4F2 octahedra, corners with four equivalent Mn(4)O5F octahedra,  an edgeedge with one Mg(1)O6 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-57°. In the second Mn site, Mn(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(3)O4F2 octahedra, corners with four equivalent Mn(4)O5F octahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-55°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O5 trigonal bipyramids, and edges with two equivalent Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), one O(5), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Mn(3)O4F2 octahedra,  an edgeedge with one Mn(4)O5F octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Mn(4) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mn(4), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. F(1) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Mn(4) atom. is represented by the CIF file [CIF]
data_MgMn6(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   7.514
_cell_length_c   5.707
_cell_angle_alpha   98.104
_cell_angle_beta   99.131
_cell_angle_gamma   84.440
_symmetry_Int_Tables_number   1
_cell_volume   212.430
_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  0.161  0.161  1.0
  Mn  Mn1  1  0.435  0.969  0.545  1.0
  Mn  Mn2  1  0.500  0.661  0.161  1.0
  Mn  Mn3  1  0.565  0.352  0.777  1.0
  Mn  Mn4  1  1.000  0.661  0.661  1.0
  Mn  Mn5  1  0.003  0.324  0.322  1.0
  Mn  Mn6  1  0.997  0.997  1.000  1.0
  O  O7  1  0.869  0.423  0.606  1.0
  O  O8  1  0.873  0.098  0.299  1.0
  O  O9  1  0.647  0.089  0.835  1.0
  O  O10  1  0.650  0.746  0.487  1.0
  O  O11  1  0.663  0.409  0.131  1.0
  O  O12  1  0.349  0.575  0.835  1.0
  O  O13  1  0.353  0.232  0.487  1.0
  O  O14  1  0.337  0.913  0.191  1.0
  O  O15  1  0.127  0.223  0.023  1.0
  O  O16  1  0.131  0.898  0.716  1.0
  F  F17  1  0.841  0.768  0.999  1.0
  F  F18  1  0.159  0.553  0.323  1.0
[/CIF]
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