The compound described by MgMn6(OF)6 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1) and four equivalent F(3) atoms to form MgO2F4 octahedra that share corners with two equivalent Mn(3)O3F tetrahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(3)O3F tetrahedra, edges with two equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Mg(1)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(3)O3F tetrahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the third Mn site, Mn(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form MnO3F tetrahedra that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and corners with two equivalent Mn(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the fourth Mn site, Mn(4) is bonded to four equivalent O(3) and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with eight equivalent Mn(2)O2F4 octahedra and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMgMn3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_MgMn6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.254
_cell_length_b   14.523
_cell_length_c   3.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   82.154
_symmetry_Int_Tables_number   1
_cell_volume   238.195
_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  0.474  1.0
  Mn  Mn1  1  0.000  0.000  0.976  1.0
  Mn  Mn2  1  0.127  0.347  0.994  1.0
  Mn  Mn3  1  0.873  0.653  0.994  1.0
  Mn  Mn4  1  0.735  0.210  0.492  1.0
  Mn  Mn5  1  0.500  0.500  0.496  1.0
  Mn  Mn6  1  0.265  0.790  0.492  1.0
  O  O7  1  0.186  0.932  0.476  1.0
  O  O8  1  0.109  0.745  0.992  1.0
  O  O9  1  0.372  0.433  0.996  1.0
  O  O10  1  0.891  0.255  0.992  1.0
  O  O11  1  0.628  0.567  0.996  1.0
  O  O12  1  0.814  0.068  0.476  1.0
  F  F13  1  0.343  0.269  0.494  1.0
  F  F14  1  0.081  0.592  0.495  1.0
  F  F15  1  0.336  0.075  0.974  1.0
  F  F16  1  0.664  0.925  0.974  1.0
  F  F17  1  0.919  0.408  0.495  1.0
  F  F18  1  0.657  0.731  0.494  1.0
[/CIF]
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The compound described by MgMn6(OF)6 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1) and four equivalent F(3) atoms to form MgO2F4 octahedra that share corners with two equivalent Mn(3)O3F tetrahedra, edges with two equivalent Mg(1)O2F4 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(3)O3F tetrahedra, edges with two equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Mg(1)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(4)O4F2 octahedra, corners with four equivalent Mn(3)O3F tetrahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the third Mn site, Mn(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form MnO3F tetrahedra that share  a cornercorner with one Mg(1)O2F4 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and corners with two equivalent Mn(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the fourth Mn site, Mn(4) is bonded to four equivalent O(3) and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with eight equivalent Mn(2)O2F4 octahedra and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OMgMn3 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_MgMn6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.254
_cell_length_b   14.523
_cell_length_c   3.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   82.154
_symmetry_Int_Tables_number   1
_cell_volume   238.195
_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  0.474  1.0
  Mn  Mn1  1  0.000  0.000  0.976  1.0
  Mn  Mn2  1  0.127  0.347  0.994  1.0
  Mn  Mn3  1  0.873  0.653  0.994  1.0
  Mn  Mn4  1  0.735  0.210  0.492  1.0
  Mn  Mn5  1  0.500  0.500  0.496  1.0
  Mn  Mn6  1  0.265  0.790  0.492  1.0
  O  O7  1  0.186  0.932  0.476  1.0
  O  O8  1  0.109  0.745  0.992  1.0
  O  O9  1  0.372  0.433  0.996  1.0
  O  O10  1  0.891  0.255  0.992  1.0
  O  O11  1  0.628  0.567  0.996  1.0
  O  O12  1  0.814  0.068  0.476  1.0
  F  F13  1  0.343  0.269  0.494  1.0
  F  F14  1  0.081  0.592  0.495  1.0
  F  F15  1  0.336  0.075  0.974  1.0
  F  F16  1  0.664  0.925  0.974  1.0
  F  F17  1  0.919  0.408  0.495  1.0
  F  F18  1  0.657  0.731  0.494  1.0
[/CIF]
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