The material described by MgMn4(O3F)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with four equivalent Mn(3)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and faces with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted MnO4F2 octahedra that share corners with eight equivalent Mn(3)O4F2 octahedra and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms to form distorted MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Mn(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(3) atoms. is represented by the CIF file [CIF]
data_MgMn4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.807
_cell_length_c   5.807
_cell_angle_alpha   118.516
_cell_angle_beta   100.135
_cell_angle_gamma   79.865
_symmetry_Int_Tables_number   1
_cell_volume   155.741
_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  0.000  0.764  0.264  1.0
  Mn  Mn1  1  0.500  0.989  0.489  1.0
  Mn  Mn2  1  0.500  0.483  0.983  1.0
  Mn  Mn3  1  0.989  0.467  0.512  1.0
  Mn  Mn4  1  0.011  0.012  0.967  1.0
  O  O5  1  0.870  0.131  0.302  1.0
  O  O6  1  0.693  0.141  0.826  1.0
  O  O7  1  0.700  0.641  0.332  1.0
  O  O8  1  0.307  0.326  0.641  1.0
  O  O9  1  0.300  0.832  0.141  1.0
  O  O10  1  0.130  0.802  0.631  1.0
  F  F11  1  0.826  0.639  0.881  1.0
  F  F12  1  0.174  0.381  0.139  1.0
[/CIF]
.
The material described by MgMn4(O3F)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with four equivalent Mn(3)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and faces with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted MnO4F2 octahedra that share corners with eight equivalent Mn(3)O4F2 octahedra and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms to form distorted MnO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with four equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and  a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Mn(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OMgMn3 trigonal pyramids. F(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(3) atoms. is represented by the CIF file [CIF]
data_MgMn4(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.807
_cell_length_c   5.807
_cell_angle_alpha   118.516
_cell_angle_beta   100.135
_cell_angle_gamma   79.865
_symmetry_Int_Tables_number   1
_cell_volume   155.741
_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  0.000  0.764  0.264  1.0
  Mn  Mn1  1  0.500  0.989  0.489  1.0
  Mn  Mn2  1  0.500  0.483  0.983  1.0
  Mn  Mn3  1  0.989  0.467  0.512  1.0
  Mn  Mn4  1  0.011  0.012  0.967  1.0
  O  O5  1  0.870  0.131  0.302  1.0
  O  O6  1  0.693  0.141  0.826  1.0
  O  O7  1  0.700  0.641  0.332  1.0
  O  O8  1  0.307  0.326  0.641  1.0
  O  O9  1  0.300  0.832  0.141  1.0
  O  O10  1  0.130  0.802  0.631  1.0
  F  F11  1  0.826  0.639  0.881  1.0
  F  F12  1  0.174  0.381  0.139  1.0
[/CIF]
.