The material described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four 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(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with six equivalent Mn(3)O5F octahedra, and edges with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(4)O4F2 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the third Mn site, Mn(3) is bonded to one O(3), four equivalent O(2), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with six equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Mn site, Mn(4) is bonded to four equivalent O(3) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(3)O5F octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3) 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   10.306
_cell_length_b   10.306
_cell_length_c   3.083
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.057
_symmetry_Int_Tables_number   1
_cell_volume   196.813
_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  0.840  0.160  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.341  0.659  0.500  1.0
  Mn  Mn3  1  0.160  0.840  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.659  0.341  0.500  1.0
  O  O6  1  0.901  0.099  0.500  1.0
  O  O7  1  0.142  0.474  0.000  1.0
  O  O8  1  0.526  0.858  0.000  1.0
  O  O9  1  0.858  0.526  0.000  1.0
  O  O10  1  0.099  0.901  0.500  1.0
  O  O11  1  0.437  0.563  0.500  1.0
  O  O12  1  0.563  0.437  0.500  1.0
  O  O13  1  0.474  0.142  0.000  1.0
  F  F14  1  0.193  0.193  0.000  1.0
  F  F15  1  0.233  0.767  0.500  1.0
  F  F16  1  0.807  0.807  0.000  1.0
  F  F17  1  0.767  0.233  0.500  1.0
[/CIF]
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The material described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four 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(2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with six equivalent Mn(3)O5F octahedra, and edges with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(4)O4F2 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the third Mn site, Mn(3) is bonded to one O(3), four equivalent O(2), and one F(2) atom to form MnO5F octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with six equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Mn site, Mn(4) is bonded to four equivalent O(3) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(3)O5F octahedra, and edges with two equivalent Mn(4)O4F2 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3) 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   10.306
_cell_length_b   10.306
_cell_length_c   3.083
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.057
_symmetry_Int_Tables_number   1
_cell_volume   196.813
_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  0.840  0.160  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.341  0.659  0.500  1.0
  Mn  Mn3  1  0.160  0.840  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.659  0.341  0.500  1.0
  O  O6  1  0.901  0.099  0.500  1.0
  O  O7  1  0.142  0.474  0.000  1.0
  O  O8  1  0.526  0.858  0.000  1.0
  O  O9  1  0.858  0.526  0.000  1.0
  O  O10  1  0.099  0.901  0.500  1.0
  O  O11  1  0.437  0.563  0.500  1.0
  O  O12  1  0.563  0.437  0.500  1.0
  O  O13  1  0.474  0.142  0.000  1.0
  F  F14  1  0.193  0.193  0.000  1.0
  F  F15  1  0.233  0.767  0.500  1.0
  F  F16  1  0.807  0.807  0.000  1.0
  F  F17  1  0.767  0.233  0.500  1.0
[/CIF]
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