The material structure described by Mn2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(3)F6 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. 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 eight equivalent Mn(1)O2F4 octahedra and edges with two equivalent Mn(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Mn site, Mn(3) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. 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 trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   5.813
_cell_length_c   4.852
_cell_angle_alpha   86.976
_cell_angle_beta   86.976
_cell_angle_gamma   66.648
_symmetry_Int_Tables_number   1
_cell_volume   150.220
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.657  0.657  0.692  1.0
  O  O5  1  0.343  0.343  0.308  1.0
  F  F6  1  0.649  0.153  0.802  1.0
  F  F7  1  0.153  0.649  0.802  1.0
  F  F8  1  0.151  0.151  0.693  1.0
  F  F9  1  0.849  0.849  0.307  1.0
  F  F10  1  0.351  0.847  0.198  1.0
  F  F11  1  0.847  0.351  0.198  1.0
[/CIF]
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The material structure described by Mn2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(3)F6 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. 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 eight equivalent Mn(1)O2F4 octahedra and edges with two equivalent Mn(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Mn site, Mn(3) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. 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 trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   5.813
_cell_length_c   4.852
_cell_angle_alpha   86.976
_cell_angle_beta   86.976
_cell_angle_gamma   66.648
_symmetry_Int_Tables_number   1
_cell_volume   150.220
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.657  0.657  0.692  1.0
  O  O5  1  0.343  0.343  0.308  1.0
  F  F6  1  0.649  0.153  0.802  1.0
  F  F7  1  0.153  0.649  0.802  1.0
  F  F8  1  0.151  0.151  0.693  1.0
  F  F9  1  0.849  0.849  0.307  1.0
  F  F10  1  0.351  0.847  0.198  1.0
  F  F11  1  0.847  0.351  0.198  1.0
[/CIF]
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