The crystal structure described by Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(1), one F(4), 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 42-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.762
_cell_length_b   5.801
_cell_length_c   8.000
_cell_angle_alpha   86.431
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.595
_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  0.498  0.571  0.648  1.0
  Mn  Mn1  1  0.490  0.229  0.001  1.0
  Mn  Mn2  1  0.526  0.905  0.326  1.0
  Mn  Mn3  1  0.990  0.771  0.999  1.0
  Mn  Mn4  1  0.998  0.429  0.352  1.0
  Mn  Mn5  1  0.026  0.095  0.674  1.0
  O  O6  1  0.188  0.044  0.894  1.0
  O  O7  1  0.193  0.386  0.569  1.0
  O  O8  1  0.688  0.956  0.106  1.0
  O  O9  1  0.693  0.614  0.431  1.0
  F  F10  1  0.194  0.714  0.229  1.0
  F  F11  1  0.310  0.886  0.546  1.0
  F  F12  1  0.305  0.546  0.896  1.0
  F  F13  1  0.295  0.213  0.249  1.0
  F  F14  1  0.694  0.286  0.771  1.0
  F  F15  1  0.805  0.454  0.104  1.0
  F  F16  1  0.810  0.114  0.454  1.0
  F  F17  1  0.795  0.787  0.751  1.0
[/CIF]
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The crystal structure described by Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(1), one F(4), 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 42-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.762
_cell_length_b   5.801
_cell_length_c   8.000
_cell_angle_alpha   86.431
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.595
_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  0.498  0.571  0.648  1.0
  Mn  Mn1  1  0.490  0.229  0.001  1.0
  Mn  Mn2  1  0.526  0.905  0.326  1.0
  Mn  Mn3  1  0.990  0.771  0.999  1.0
  Mn  Mn4  1  0.998  0.429  0.352  1.0
  Mn  Mn5  1  0.026  0.095  0.674  1.0
  O  O6  1  0.188  0.044  0.894  1.0
  O  O7  1  0.193  0.386  0.569  1.0
  O  O8  1  0.688  0.956  0.106  1.0
  O  O9  1  0.693  0.614  0.431  1.0
  F  F10  1  0.194  0.714  0.229  1.0
  F  F11  1  0.310  0.886  0.546  1.0
  F  F12  1  0.305  0.546  0.896  1.0
  F  F13  1  0.295  0.213  0.249  1.0
  F  F14  1  0.694  0.286  0.771  1.0
  F  F15  1  0.805  0.454  0.104  1.0
  F  F16  1  0.810  0.114  0.454  1.0
  F  F17  1  0.795  0.787  0.751  1.0
[/CIF]
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