The structure described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), 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 46-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), 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 49-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.628
_cell_length_b   4.592
_cell_length_c   9.255
_cell_angle_alpha   89.991
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.708
_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  0.029  0.005  0.007  1.0
  Mn  Mn1  1  0.029  0.005  0.327  1.0
  Mn  Mn2  1  0.003  0.976  0.667  1.0
  Mn  Mn3  1  0.471  0.505  0.827  1.0
  Mn  Mn4  1  0.497  0.476  0.167  1.0
  Mn  Mn5  1  0.471  0.505  0.507  1.0
  O  O6  1  0.215  0.801  0.167  1.0
  O  O7  1  0.189  0.809  0.494  1.0
  O  O8  1  0.189  0.809  0.839  1.0
  O  O9  1  0.311  0.309  0.994  1.0
  O  O10  1  0.311  0.309  0.339  1.0
  O  O11  1  0.285  0.301  0.667  1.0
  O  O12  1  0.677  0.692  0.667  1.0
  O  O13  1  0.823  0.192  0.167  1.0
  F  F14  1  0.705  0.701  0.996  1.0
  F  F15  1  0.704  0.701  0.337  1.0
  F  F16  1  0.795  0.201  0.496  1.0
  F  F17  1  0.796  0.201  0.837  1.0
[/CIF]
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The structure described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), 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 46-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), 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 49-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.628
_cell_length_b   4.592
_cell_length_c   9.255
_cell_angle_alpha   89.991
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.708
_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  0.029  0.005  0.007  1.0
  Mn  Mn1  1  0.029  0.005  0.327  1.0
  Mn  Mn2  1  0.003  0.976  0.667  1.0
  Mn  Mn3  1  0.471  0.505  0.827  1.0
  Mn  Mn4  1  0.497  0.476  0.167  1.0
  Mn  Mn5  1  0.471  0.505  0.507  1.0
  O  O6  1  0.215  0.801  0.167  1.0
  O  O7  1  0.189  0.809  0.494  1.0
  O  O8  1  0.189  0.809  0.839  1.0
  O  O9  1  0.311  0.309  0.994  1.0
  O  O10  1  0.311  0.309  0.339  1.0
  O  O11  1  0.285  0.301  0.667  1.0
  O  O12  1  0.677  0.692  0.667  1.0
  O  O13  1  0.823  0.192  0.167  1.0
  F  F14  1  0.705  0.701  0.996  1.0
  F  F15  1  0.704  0.701  0.337  1.0
  F  F16  1  0.795  0.201  0.496  1.0
  F  F17  1  0.796  0.201  0.837  1.0
[/CIF]
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