The compound described by Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), one F(1), and three equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.875
_cell_length_b   14.492
_cell_length_c   3.161
_cell_angle_alpha   90.002
_cell_angle_beta   90.001
_cell_angle_gamma   89.951
_symmetry_Int_Tables_number   1
_cell_volume   223.305
_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  0.929  0.009  0.000  1.0
  Mn  Mn1  1  0.071  0.324  0.000  1.0
  Mn  Mn2  1  1.000  0.667  1.000  1.0
  Mn  Mn3  1  0.500  0.167  0.500  1.0
  Mn  Mn4  1  0.570  0.509  0.500  1.0
  Mn  Mn5  1  0.430  0.824  0.500  1.0
  O  O6  1  0.237  0.264  0.500  1.0
  O  O7  1  0.263  0.764  1.000  1.0
  O  O8  1  0.736  0.569  1.000  1.0
  O  O9  1  0.764  0.069  0.500  1.0
  F  F10  1  0.205  0.603  0.500  1.0
  F  F11  1  0.127  0.939  0.500  1.0
  F  F12  1  0.294  0.103  1.000  1.0
  F  F13  1  0.373  0.440  1.000  1.0
  F  F14  1  0.706  0.230  1.000  1.0
  F  F15  1  0.627  0.894  1.000  1.0
  F  F16  1  0.873  0.394  0.500  1.0
  F  F17  1  0.794  0.730  0.500  1.0
[/CIF]
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The compound described by Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), one F(1), and three equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.875
_cell_length_b   14.492
_cell_length_c   3.161
_cell_angle_alpha   90.002
_cell_angle_beta   90.001
_cell_angle_gamma   89.951
_symmetry_Int_Tables_number   1
_cell_volume   223.305
_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  0.929  0.009  0.000  1.0
  Mn  Mn1  1  0.071  0.324  0.000  1.0
  Mn  Mn2  1  1.000  0.667  1.000  1.0
  Mn  Mn3  1  0.500  0.167  0.500  1.0
  Mn  Mn4  1  0.570  0.509  0.500  1.0
  Mn  Mn5  1  0.430  0.824  0.500  1.0
  O  O6  1  0.237  0.264  0.500  1.0
  O  O7  1  0.263  0.764  1.000  1.0
  O  O8  1  0.736  0.569  1.000  1.0
  O  O9  1  0.764  0.069  0.500  1.0
  F  F10  1  0.205  0.603  0.500  1.0
  F  F11  1  0.127  0.939  0.500  1.0
  F  F12  1  0.294  0.103  1.000  1.0
  F  F13  1  0.373  0.440  1.000  1.0
  F  F14  1  0.706  0.230  1.000  1.0
  F  F15  1  0.627  0.894  1.000  1.0
  F  F16  1  0.873  0.394  0.500  1.0
  F  F17  1  0.794  0.730  0.500  1.0
[/CIF]
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