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), one F(1), and three equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. 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(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to three 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   4.791
_cell_length_b   7.988
_cell_length_c   5.736
_cell_angle_alpha   92.534
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.297
_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  0.461  0.990  0.497  1.0
  Mn  Mn1  1  0.500  0.667  0.167  1.0
  Mn  Mn2  1  0.539  0.343  0.836  1.0
  Mn  Mn3  1  1.000  0.667  0.667  1.0
  Mn  Mn4  1  0.961  0.343  0.336  1.0
  Mn  Mn5  1  0.039  0.990  0.997  1.0
  O  O6  1  0.814  0.449  0.629  1.0
  O  O7  1  0.686  0.449  0.129  1.0
  O  O8  1  0.314  0.884  0.204  1.0
  O  O9  1  0.186  0.884  0.704  1.0
  F  F10  1  0.789  0.764  0.970  1.0
  F  F11  1  0.803  0.092  0.293  1.0
  F  F12  1  0.697  0.092  0.793  1.0
  F  F13  1  0.711  0.764  0.470  1.0
  F  F14  1  0.289  0.569  0.864  1.0
  F  F15  1  0.303  0.242  0.540  1.0
  F  F16  1  0.211  0.569  0.364  1.0
  F  F17  1  0.197  0.242  0.040  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), one F(1), and three equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. 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(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to three 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   4.791
_cell_length_b   7.988
_cell_length_c   5.736
_cell_angle_alpha   92.534
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.297
_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  0.461  0.990  0.497  1.0
  Mn  Mn1  1  0.500  0.667  0.167  1.0
  Mn  Mn2  1  0.539  0.343  0.836  1.0
  Mn  Mn3  1  1.000  0.667  0.667  1.0
  Mn  Mn4  1  0.961  0.343  0.336  1.0
  Mn  Mn5  1  0.039  0.990  0.997  1.0
  O  O6  1  0.814  0.449  0.629  1.0
  O  O7  1  0.686  0.449  0.129  1.0
  O  O8  1  0.314  0.884  0.204  1.0
  O  O9  1  0.186  0.884  0.704  1.0
  F  F10  1  0.789  0.764  0.970  1.0
  F  F11  1  0.803  0.092  0.293  1.0
  F  F12  1  0.697  0.092  0.793  1.0
  F  F13  1  0.711  0.764  0.470  1.0
  F  F14  1  0.289  0.569  0.864  1.0
  F  F15  1  0.303  0.242  0.540  1.0
  F  F16  1  0.211  0.569  0.364  1.0
  F  F17  1  0.197  0.242  0.040  1.0
[/CIF]
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