The structure described by Mn3(O2F)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 one O(1), three equivalent O(2), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. 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 edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. 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 Crystallographic Information File (CIF) [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.607
_cell_length_b   5.528
_cell_length_c   7.692
_cell_angle_alpha   86.725
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   195.560
_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  0.470  0.667  0.840  1.0
  Mn  Mn1  1  0.530  0.333  0.160  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.970  0.833  0.160  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.030  0.167  0.840  1.0
  O  O6  1  0.809  0.797  0.392  1.0
  O  O7  1  0.810  0.129  0.060  1.0
  O  O8  1  0.690  0.629  0.060  1.0
  O  O9  1  0.691  0.297  0.392  1.0
  O  O10  1  0.309  0.703  0.608  1.0
  O  O11  1  0.310  0.371  0.940  1.0
  O  O12  1  0.191  0.203  0.608  1.0
  O  O13  1  0.190  0.871  0.940  1.0
  F  F14  1  0.793  0.462  0.746  1.0
  F  F15  1  0.707  0.962  0.746  1.0
  F  F16  1  0.293  0.038  0.254  1.0
  F  F17  1  0.207  0.538  0.254  1.0
[/CIF]
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The structure described by Mn3(O2F)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 one O(1), three equivalent O(2), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. 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 edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. 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 Crystallographic Information File (CIF) [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.607
_cell_length_b   5.528
_cell_length_c   7.692
_cell_angle_alpha   86.725
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   195.560
_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  0.470  0.667  0.840  1.0
  Mn  Mn1  1  0.530  0.333  0.160  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.970  0.833  0.160  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.030  0.167  0.840  1.0
  O  O6  1  0.809  0.797  0.392  1.0
  O  O7  1  0.810  0.129  0.060  1.0
  O  O8  1  0.690  0.629  0.060  1.0
  O  O9  1  0.691  0.297  0.392  1.0
  O  O10  1  0.309  0.703  0.608  1.0
  O  O11  1  0.310  0.371  0.940  1.0
  O  O12  1  0.191  0.203  0.608  1.0
  O  O13  1  0.190  0.871  0.940  1.0
  F  F14  1  0.793  0.462  0.746  1.0
  F  F15  1  0.707  0.962  0.746  1.0
  F  F16  1  0.293  0.038  0.254  1.0
  F  F17  1  0.207  0.538  0.254  1.0
[/CIF]
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