The material described by Mn3OF5 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 two equivalent F(4) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with two equivalent Mn(3)F6 octahedra, corners with six equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(1) atoms to form MnO2F4 octahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with five equivalent Mn(4)OF5 octahedra,  an edgeedge with one Mn(3)F6 octahedra, and  an edgeedge with one Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Mn site, Mn(3) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with six equivalent Mn(4)OF5 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the fourth Mn site, Mn(4) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form MnOF5 octahedra that share corners with three equivalent Mn(3)F6 octahedra, corners with five equivalent Mn(2)O2F4 octahedra,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. There are four 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(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.912
_cell_length_b   5.912
_cell_length_c   7.539
_cell_angle_alpha   73.060
_cell_angle_beta   73.060
_cell_angle_gamma   74.275
_symmetry_Int_Tables_number   1
_cell_volume   236.122
_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  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.151  0.151  0.844  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.158  0.158  0.321  1.0
  Mn  Mn4  1  0.842  0.842  0.679  1.0
  Mn  Mn5  1  0.849  0.849  0.156  1.0
  O  O6  1  0.062  0.062  0.120  1.0
  O  O7  1  0.938  0.938  0.880  1.0
  F  F8  1  0.476  0.857  0.825  1.0
  F  F9  1  0.798  0.202  0.500  1.0
  F  F10  1  0.749  0.749  0.448  1.0
  F  F11  1  0.378  0.378  0.806  1.0
  F  F12  1  0.622  0.622  0.194  1.0
  F  F13  1  0.251  0.251  0.552  1.0
  F  F14  1  0.202  0.798  0.500  1.0
  F  F15  1  0.857  0.476  0.825  1.0
  F  F16  1  0.524  0.143  0.175  1.0
  F  F17  1  0.143  0.524  0.175  1.0
[/CIF]
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The material described by Mn3OF5 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 two equivalent F(4) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with two equivalent Mn(3)F6 octahedra, corners with six equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(1) atoms to form MnO2F4 octahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with five equivalent Mn(4)OF5 octahedra,  an edgeedge with one Mn(3)F6 octahedra, and  an edgeedge with one Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Mn site, Mn(3) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with six equivalent Mn(4)OF5 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the fourth Mn site, Mn(4) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form MnOF5 octahedra that share corners with three equivalent Mn(3)F6 octahedra, corners with five equivalent Mn(2)O2F4 octahedra,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. There are four 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(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.912
_cell_length_b   5.912
_cell_length_c   7.539
_cell_angle_alpha   73.060
_cell_angle_beta   73.060
_cell_angle_gamma   74.275
_symmetry_Int_Tables_number   1
_cell_volume   236.122
_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  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.151  0.151  0.844  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.158  0.158  0.321  1.0
  Mn  Mn4  1  0.842  0.842  0.679  1.0
  Mn  Mn5  1  0.849  0.849  0.156  1.0
  O  O6  1  0.062  0.062  0.120  1.0
  O  O7  1  0.938  0.938  0.880  1.0
  F  F8  1  0.476  0.857  0.825  1.0
  F  F9  1  0.798  0.202  0.500  1.0
  F  F10  1  0.749  0.749  0.448  1.0
  F  F11  1  0.378  0.378  0.806  1.0
  F  F12  1  0.622  0.622  0.194  1.0
  F  F13  1  0.251  0.251  0.552  1.0
  F  F14  1  0.202  0.798  0.500  1.0
  F  F15  1  0.857  0.476  0.825  1.0
  F  F16  1  0.524  0.143  0.175  1.0
  F  F17  1  0.143  0.524  0.175  1.0
[/CIF]
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