The crystal structure described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), 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 43-54°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), 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 43-54°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), 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 47-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF file [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.706
_cell_length_b   8.970
_cell_length_c   4.705
_cell_angle_alpha   90.007
_cell_angle_beta   89.994
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   198.609
_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  1.000  0.333  0.999  1.0
  Mn  Mn1  1  0.500  0.150  0.500  1.0
  Mn  Mn2  1  0.500  0.516  0.500  1.0
  Mn  Mn3  1  0.500  0.833  0.500  1.0
  Mn  Mn4  1  1.000  0.016  0.000  1.0
  Mn  Mn5  1  0.000  0.650  1.000  1.0
  O  O6  1  0.800  0.169  0.200  1.0
  O  O7  1  0.817  0.499  0.183  1.0
  O  O8  1  0.317  0.999  0.317  1.0
  O  O9  1  0.300  0.669  0.300  1.0
  O  O10  1  0.683  0.999  0.683  1.0
  O  O11  1  0.700  0.669  0.700  1.0
  O  O12  1  0.200  0.169  0.800  1.0
  O  O13  1  0.183  0.499  0.817  1.0
  F  F14  1  0.820  0.833  0.180  1.0
  F  F15  1  0.320  0.333  0.320  1.0
  F  F16  1  0.680  0.333  0.680  1.0
  F  F17  1  0.180  0.833  0.820  1.0
[/CIF]
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The crystal structure described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), 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 43-54°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), 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 43-54°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), 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 47-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF file [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.706
_cell_length_b   8.970
_cell_length_c   4.705
_cell_angle_alpha   90.007
_cell_angle_beta   89.994
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   198.609
_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  1.000  0.333  0.999  1.0
  Mn  Mn1  1  0.500  0.150  0.500  1.0
  Mn  Mn2  1  0.500  0.516  0.500  1.0
  Mn  Mn3  1  0.500  0.833  0.500  1.0
  Mn  Mn4  1  1.000  0.016  0.000  1.0
  Mn  Mn5  1  0.000  0.650  1.000  1.0
  O  O6  1  0.800  0.169  0.200  1.0
  O  O7  1  0.817  0.499  0.183  1.0
  O  O8  1  0.317  0.999  0.317  1.0
  O  O9  1  0.300  0.669  0.300  1.0
  O  O10  1  0.683  0.999  0.683  1.0
  O  O11  1  0.700  0.669  0.700  1.0
  O  O12  1  0.200  0.169  0.800  1.0
  O  O13  1  0.183  0.499  0.817  1.0
  F  F14  1  0.820  0.833  0.180  1.0
  F  F15  1  0.320  0.333  0.320  1.0
  F  F16  1  0.680  0.333  0.680  1.0
  F  F17  1  0.180  0.833  0.820  1.0
[/CIF]
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