The crystal structure described by MgMn4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra,  a cornercorner with one Mn(3)O4F square pyramid,  a cornercorner with one Mn(4)O4F square pyramid,  an edgeedge with one Mn(3)O4F square pyramid,  an edgeedge with one Mn(4)O4F square pyramid, and faces with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with four equivalent Mg(1)O4F2 octahedra, corners with three equivalent Mn(3)O4F square pyramids, corners with three equivalent Mn(4)O4F square pyramids, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(3)O4F square pyramids, corners with three equivalent Mn(4)O4F square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form MnO4F square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Mn(4)O4F square pyramids. The corner-sharing octahedral tilt angles range from 37-69°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form MnO4F square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Mn(3)O4F square pyramids. The corner-sharing octahedral tilt angles range from 37-70°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(1), and one Mn(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom. is represented by the CIF file [CIF]
data_MgMn4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.442
_cell_length_b   5.230
_cell_length_c   5.934
_cell_angle_alpha   94.164
_cell_angle_beta   87.243
_cell_angle_gamma   104.952
_symmetry_Int_Tables_number   1
_cell_volume   162.683
_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  0.999  0.498  0.510  1.0
  Mn  Mn1  1  1.000  0.000  0.009  1.0
  Mn  Mn2  1  0.001  0.998  0.509  1.0
  Mn  Mn3  1  0.488  0.515  0.253  1.0
  Mn  Mn4  1  0.511  0.486  0.766  1.0
  O  O5  1  0.117  0.834  0.740  1.0
  O  O6  1  0.316  0.292  0.006  1.0
  O  O7  1  0.294  0.328  0.515  1.0
  O  O8  1  0.683  0.707  0.013  1.0
  O  O9  1  0.707  0.670  0.504  1.0
  O  O10  1  0.883  0.163  0.279  1.0
  F  F11  1  0.180  0.750  0.277  1.0
  F  F12  1  0.821  0.245  0.743  1.0
[/CIF]
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The crystal structure described by MgMn4(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra,  a cornercorner with one Mn(3)O4F square pyramid,  a cornercorner with one Mn(4)O4F square pyramid,  an edgeedge with one Mn(3)O4F square pyramid,  an edgeedge with one Mn(4)O4F square pyramid, and faces with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with four equivalent Mg(1)O4F2 octahedra, corners with three equivalent Mn(3)O4F square pyramids, corners with three equivalent Mn(4)O4F square pyramids, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(6), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(3)O4F square pyramids, corners with three equivalent Mn(4)O4F square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, and faces with two equivalent Mg(1)O4F2 octahedra. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form MnO4F square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Mn(4)O4F square pyramids. The corner-sharing octahedral tilt angles range from 37-69°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form MnO4F square pyramids that share  a cornercorner with one Mg(1)O4F2 octahedra, corners with three equivalent Mn(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mg(1)O4F2 octahedra, and edges with two equivalent Mn(3)O4F square pyramids. The corner-sharing octahedral tilt angles range from 37-70°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one Mn(1), and one Mn(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(4) atom. is represented by the CIF file [CIF]
data_MgMn4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.442
_cell_length_b   5.230
_cell_length_c   5.934
_cell_angle_alpha   94.164
_cell_angle_beta   87.243
_cell_angle_gamma   104.952
_symmetry_Int_Tables_number   1
_cell_volume   162.683
_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  0.999  0.498  0.510  1.0
  Mn  Mn1  1  1.000  0.000  0.009  1.0
  Mn  Mn2  1  0.001  0.998  0.509  1.0
  Mn  Mn3  1  0.488  0.515  0.253  1.0
  Mn  Mn4  1  0.511  0.486  0.766  1.0
  O  O5  1  0.117  0.834  0.740  1.0
  O  O6  1  0.316  0.292  0.006  1.0
  O  O7  1  0.294  0.328  0.515  1.0
  O  O8  1  0.683  0.707  0.013  1.0
  O  O9  1  0.707  0.670  0.504  1.0
  O  O10  1  0.883  0.163  0.279  1.0
  F  F11  1  0.180  0.750  0.277  1.0
  F  F12  1  0.821  0.245  0.743  1.0
[/CIF]
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