The crystal structure described by Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/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(3) atoms to form MnF6 octahedra that share corners with eight equivalent Mn(3)O2F4 octahedra and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Mn site, Mn(2) is bonded to one O(1), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form MnOF5 octahedra that share corners with four equivalent Mn(4)F6 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(4) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)OF5 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the fourth Mn site, Mn(4) is bonded to two equivalent F(2) and four equivalent F(5) atoms to form MnF6 octahedra that share corners with eight equivalent Mn(2)OF5 octahedra and edges with two equivalent Mn(4)F6 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. is represented by the CIF file [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.222
_cell_length_b   4.951
_cell_length_c   14.805
_cell_angle_alpha   87.507
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.949
_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  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.016  0.328  1.0
  Mn  Mn2  1  0.000  0.984  0.672  1.0
  Mn  Mn3  1  0.500  0.476  0.175  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.524  0.825  1.0
  O  O6  1  0.000  0.697  0.767  1.0
  O  O7  1  0.000  0.303  0.233  1.0
  F  F8  1  0.500  0.812  0.268  1.0
  F  F9  1  0.500  0.804  0.599  1.0
  F  F10  1  0.500  0.799  0.938  1.0
  F  F11  1  0.000  0.681  0.107  1.0
  F  F12  1  0.000  0.707  0.431  1.0
  F  F13  1  0.000  0.293  0.569  1.0
  F  F14  1  0.000  0.319  0.893  1.0
  F  F15  1  0.500  0.201  0.062  1.0
  F  F16  1  0.500  0.196  0.401  1.0
  F  F17  1  0.500  0.188  0.732  1.0
[/CIF]
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The crystal structure described by Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/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(3) atoms to form MnF6 octahedra that share corners with eight equivalent Mn(3)O2F4 octahedra and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Mn site, Mn(2) is bonded to one O(1), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form MnOF5 octahedra that share corners with four equivalent Mn(4)F6 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(4) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)OF5 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the fourth Mn site, Mn(4) is bonded to two equivalent F(2) and four equivalent F(5) atoms to form MnF6 octahedra that share corners with eight equivalent Mn(2)OF5 octahedra and edges with two equivalent Mn(4)F6 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. is represented by the CIF file [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.222
_cell_length_b   4.951
_cell_length_c   14.805
_cell_angle_alpha   87.507
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.949
_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  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.016  0.328  1.0
  Mn  Mn2  1  0.000  0.984  0.672  1.0
  Mn  Mn3  1  0.500  0.476  0.175  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.524  0.825  1.0
  O  O6  1  0.000  0.697  0.767  1.0
  O  O7  1  0.000  0.303  0.233  1.0
  F  F8  1  0.500  0.812  0.268  1.0
  F  F9  1  0.500  0.804  0.599  1.0
  F  F10  1  0.500  0.799  0.938  1.0
  F  F11  1  0.000  0.681  0.107  1.0
  F  F12  1  0.000  0.707  0.431  1.0
  F  F13  1  0.000  0.293  0.569  1.0
  F  F14  1  0.000  0.319  0.893  1.0
  F  F15  1  0.500  0.201  0.062  1.0
  F  F16  1  0.500  0.196  0.401  1.0
  F  F17  1  0.500  0.188  0.732  1.0
[/CIF]
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