The material structure described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Mn site, Mn(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. O(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.652
_cell_length_b   4.652
_cell_length_c   9.178
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   198.612
_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  0.000  0.000  0.015  1.0
  Mn  Mn1  1  0.000  0.000  0.333  1.0
  Mn  Mn2  1  0.000  0.000  0.652  1.0
  Mn  Mn3  1  0.500  0.500  0.833  1.0
  Mn  Mn4  1  0.500  0.500  0.152  1.0
  Mn  Mn5  1  0.500  0.500  0.515  1.0
  O  O6  1  0.195  0.805  0.168  1.0
  O  O7  1  0.195  0.805  0.498  1.0
  O  O8  1  0.305  0.305  0.998  1.0
  O  O9  1  0.305  0.305  0.668  1.0
  O  O10  1  0.695  0.695  0.998  1.0
  O  O11  1  0.695  0.695  0.668  1.0
  O  O12  1  0.805  0.195  0.168  1.0
  O  O13  1  0.805  0.195  0.498  1.0
  F  F14  1  0.182  0.818  0.833  1.0
  F  F15  1  0.318  0.318  0.333  1.0
  F  F16  1  0.682  0.682  0.333  1.0
  F  F17  1  0.818  0.182  0.833  1.0
[/CIF]
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The material structure described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Mn site, Mn(2) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. O(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.652
_cell_length_b   4.652
_cell_length_c   9.178
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   198.612
_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  0.000  0.000  0.015  1.0
  Mn  Mn1  1  0.000  0.000  0.333  1.0
  Mn  Mn2  1  0.000  0.000  0.652  1.0
  Mn  Mn3  1  0.500  0.500  0.833  1.0
  Mn  Mn4  1  0.500  0.500  0.152  1.0
  Mn  Mn5  1  0.500  0.500  0.515  1.0
  O  O6  1  0.195  0.805  0.168  1.0
  O  O7  1  0.195  0.805  0.498  1.0
  O  O8  1  0.305  0.305  0.998  1.0
  O  O9  1  0.305  0.305  0.668  1.0
  O  O10  1  0.695  0.695  0.998  1.0
  O  O11  1  0.695  0.695  0.668  1.0
  O  O12  1  0.805  0.195  0.168  1.0
  O  O13  1  0.805  0.195  0.498  1.0
  F  F14  1  0.182  0.818  0.833  1.0
  F  F15  1  0.318  0.318  0.333  1.0
  F  F16  1  0.682  0.682  0.333  1.0
  F  F17  1  0.818  0.182  0.833  1.0
[/CIF]
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