The compound described by Mn3(O2F)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 one O(1), three 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 48-52°. 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 corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to three 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   3.038
_cell_length_b   4.676
_cell_length_c   13.953
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.242
_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  0.500  0.925  0.674  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.075  0.326  1.0
  Mn  Mn3  1  0.000  0.425  0.826  1.0
  Mn  Mn4  1  0.000  0.575  0.174  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.000  0.179  0.935  1.0
  O  O7  1  0.000  0.261  0.267  1.0
  O  O8  1  0.500  0.239  0.767  1.0
  O  O9  1  0.500  0.321  0.435  1.0
  O  O10  1  0.500  0.761  0.233  1.0
  O  O11  1  0.500  0.679  0.565  1.0
  O  O12  1  0.000  0.739  0.733  1.0
  O  O13  1  0.000  0.821  0.065  1.0
  F  F14  1  0.000  0.147  0.608  1.0
  F  F15  1  0.500  0.353  0.108  1.0
  F  F16  1  0.500  0.647  0.892  1.0
  F  F17  1  0.000  0.853  0.392  1.0
[/CIF]
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The compound described by Mn3(O2F)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 one O(1), three 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 48-52°. 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 corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to three 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   3.038
_cell_length_b   4.676
_cell_length_c   13.953
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.242
_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  0.500  0.925  0.674  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.075  0.326  1.0
  Mn  Mn3  1  0.000  0.425  0.826  1.0
  Mn  Mn4  1  0.000  0.575  0.174  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.000  0.179  0.935  1.0
  O  O7  1  0.000  0.261  0.267  1.0
  O  O8  1  0.500  0.239  0.767  1.0
  O  O9  1  0.500  0.321  0.435  1.0
  O  O10  1  0.500  0.761  0.233  1.0
  O  O11  1  0.500  0.679  0.565  1.0
  O  O12  1  0.000  0.739  0.733  1.0
  O  O13  1  0.000  0.821  0.065  1.0
  F  F14  1  0.000  0.147  0.608  1.0
  F  F15  1  0.500  0.353  0.108  1.0
  F  F16  1  0.500  0.647  0.892  1.0
  F  F17  1  0.000  0.853  0.392  1.0
[/CIF]
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