The material structure described by Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. 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 T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(2) and two 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   4.795
_cell_length_b   4.684
_cell_length_c   9.728
_cell_angle_alpha   90.000
_cell_angle_beta   88.713
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.431
_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  0.965  0.977  0.008  1.0
  Mn  Mn1  1  1.000  1.000  0.333  1.0
  Mn  Mn2  1  0.035  0.023  0.658  1.0
  Mn  Mn3  1  0.500  0.500  0.833  1.0
  Mn  Mn4  1  0.535  0.477  0.159  1.0
  Mn  Mn5  1  0.465  0.523  0.508  1.0
  O  O6  1  0.193  0.829  0.500  1.0
  O  O7  1  0.307  0.329  0.667  1.0
  O  O8  1  0.693  0.671  1.000  1.0
  O  O9  1  0.807  0.171  0.167  1.0
  F  F10  1  0.218  0.771  0.170  1.0
  F  F11  1  0.185  0.806  0.846  1.0
  F  F12  1  0.282  0.271  0.996  1.0
  F  F13  1  0.315  0.306  0.321  1.0
  F  F14  1  0.685  0.694  0.346  1.0
  F  F15  1  0.718  0.729  0.670  1.0
  F  F16  1  0.782  0.229  0.496  1.0
  F  F17  1  0.815  0.194  0.821  1.0
[/CIF]
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The material structure described by Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. 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 T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(2) and two 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   4.795
_cell_length_b   4.684
_cell_length_c   9.728
_cell_angle_alpha   90.000
_cell_angle_beta   88.713
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.431
_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  0.965  0.977  0.008  1.0
  Mn  Mn1  1  1.000  1.000  0.333  1.0
  Mn  Mn2  1  0.035  0.023  0.658  1.0
  Mn  Mn3  1  0.500  0.500  0.833  1.0
  Mn  Mn4  1  0.535  0.477  0.159  1.0
  Mn  Mn5  1  0.465  0.523  0.508  1.0
  O  O6  1  0.193  0.829  0.500  1.0
  O  O7  1  0.307  0.329  0.667  1.0
  O  O8  1  0.693  0.671  1.000  1.0
  O  O9  1  0.807  0.171  0.167  1.0
  F  F10  1  0.218  0.771  0.170  1.0
  F  F11  1  0.185  0.806  0.846  1.0
  F  F12  1  0.282  0.271  0.996  1.0
  F  F13  1  0.315  0.306  0.321  1.0
  F  F14  1  0.685  0.694  0.346  1.0
  F  F15  1  0.718  0.729  0.670  1.0
  F  F16  1  0.782  0.229  0.496  1.0
  F  F17  1  0.815  0.194  0.821  1.0
[/CIF]
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