The structure described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(4), one F(1), and one F(2) atom to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) 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 in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. is represented by the CIF card [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.642
_cell_length_b   5.569
_cell_length_c   7.635
_cell_angle_alpha   86.538
_cell_angle_beta   89.621
_cell_angle_gamma   88.973
_symmetry_Int_Tables_number   1
_cell_volume   196.977
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.537  0.843  0.659  1.0
  Mn  Mn2  1  0.463  0.157  0.341  1.0
  Mn  Mn3  1  0.005  0.328  0.683  1.0
  Mn  Mn4  1  0.995  0.672  0.317  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.811  0.044  0.774  1.0
  O  O7  1  0.810  0.704  0.095  1.0
  O  O8  1  0.695  0.538  0.765  1.0
  O  O9  1  0.694  0.873  0.429  1.0
  O  O10  1  0.306  0.127  0.571  1.0
  O  O11  1  0.305  0.462  0.235  1.0
  O  O12  1  0.189  0.956  0.226  1.0
  O  O13  1  0.190  0.296  0.905  1.0
  F  F14  1  0.810  0.369  0.439  1.0
  F  F15  1  0.688  0.192  0.119  1.0
  F  F16  1  0.312  0.808  0.881  1.0
  F  F17  1  0.190  0.631  0.561  1.0
[/CIF]
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The structure described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(4), one F(1), and one F(2) atom to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) 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 in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. is represented by the CIF card [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.642
_cell_length_b   5.569
_cell_length_c   7.635
_cell_angle_alpha   86.538
_cell_angle_beta   89.621
_cell_angle_gamma   88.973
_symmetry_Int_Tables_number   1
_cell_volume   196.977
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.537  0.843  0.659  1.0
  Mn  Mn2  1  0.463  0.157  0.341  1.0
  Mn  Mn3  1  0.005  0.328  0.683  1.0
  Mn  Mn4  1  0.995  0.672  0.317  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.811  0.044  0.774  1.0
  O  O7  1  0.810  0.704  0.095  1.0
  O  O8  1  0.695  0.538  0.765  1.0
  O  O9  1  0.694  0.873  0.429  1.0
  O  O10  1  0.306  0.127  0.571  1.0
  O  O11  1  0.305  0.462  0.235  1.0
  O  O12  1  0.189  0.956  0.226  1.0
  O  O13  1  0.190  0.296  0.905  1.0
  F  F14  1  0.810  0.369  0.439  1.0
  F  F15  1  0.688  0.192  0.119  1.0
  F  F16  1  0.312  0.808  0.881  1.0
  F  F17  1  0.190  0.631  0.561  1.0
[/CIF]
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