The compound described by Mn3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with five equivalent Mn(3)O4F2 octahedra,  an edgeedge with one Mn(1)O5F octahedra, and  an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with six equivalent Mn(1)O5F octahedra, and edges with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with five equivalent Mn(1)O5F octahedra,  an edgeedge with one Mn(3)O4F2 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with six equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are four 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), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. F(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.453
_cell_length_b   5.453
_cell_length_c   7.238
_cell_angle_alpha   71.403
_cell_angle_beta   71.403
_cell_angle_gamma   70.730
_symmetry_Int_Tables_number   1
_cell_volume   186.990
_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  0.328  0.328  0.155  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.321  0.321  0.676  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.672  0.672  0.845  1.0
  Mn  Mn5  1  0.679  0.679  0.324  1.0
  O  O6  1  0.306  0.694  0.000  1.0
  O  O7  1  0.636  0.026  0.667  1.0
  O  O8  1  0.227  0.227  0.964  1.0
  O  O9  1  0.902  0.902  0.293  1.0
  O  O10  1  0.773  0.773  0.036  1.0
  O  O11  1  0.098  0.098  0.707  1.0
  O  O12  1  0.026  0.636  0.667  1.0
  O  O13  1  0.694  0.306  0.000  1.0
  O  O14  1  0.364  0.974  0.333  1.0
  O  O15  1  0.974  0.364  0.333  1.0
  F  F16  1  0.563  0.563  0.631  1.0
  F  F17  1  0.437  0.437  0.369  1.0
[/CIF]
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The compound described by Mn3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with five equivalent Mn(3)O4F2 octahedra,  an edgeedge with one Mn(1)O5F octahedra, and  an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with six equivalent Mn(1)O5F octahedra, and edges with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with five equivalent Mn(1)O5F octahedra,  an edgeedge with one Mn(3)O4F2 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with six equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are four 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), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. F(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.453
_cell_length_b   5.453
_cell_length_c   7.238
_cell_angle_alpha   71.403
_cell_angle_beta   71.403
_cell_angle_gamma   70.730
_symmetry_Int_Tables_number   1
_cell_volume   186.990
_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  0.328  0.328  0.155  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.321  0.321  0.676  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.672  0.672  0.845  1.0
  Mn  Mn5  1  0.679  0.679  0.324  1.0
  O  O6  1  0.306  0.694  0.000  1.0
  O  O7  1  0.636  0.026  0.667  1.0
  O  O8  1  0.227  0.227  0.964  1.0
  O  O9  1  0.902  0.902  0.293  1.0
  O  O10  1  0.773  0.773  0.036  1.0
  O  O11  1  0.098  0.098  0.707  1.0
  O  O12  1  0.026  0.636  0.667  1.0
  O  O13  1  0.694  0.306  0.000  1.0
  O  O14  1  0.364  0.974  0.333  1.0
  O  O15  1  0.974  0.364  0.333  1.0
  F  F16  1  0.563  0.563  0.631  1.0
  F  F17  1  0.437  0.437  0.369  1.0
[/CIF]
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