The compound described by Mn3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), one O(5), two equivalent O(2), and one F(1) atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), two equivalent O(4), and one F(1) atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Mn site, Mn(3) is bonded to one O(3), two equivalent O(1), two equivalent O(5), and one F(1) atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are five 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(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. 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 trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.550
_cell_length_b   5.459
_cell_length_c   7.522
_cell_angle_alpha   86.390
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.484
_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  0.479  0.574  0.164  1.0
  Mn  Mn1  1  0.512  0.910  0.836  1.0
  Mn  Mn2  1  0.513  0.250  0.489  1.0
  Mn  Mn3  1  0.012  0.090  0.164  1.0
  Mn  Mn4  1  0.013  0.750  0.511  1.0
  Mn  Mn5  1  0.979  0.426  0.836  1.0
  O  O6  1  0.195  0.046  0.399  1.0
  O  O7  1  0.193  0.381  0.059  1.0
  O  O8  1  0.194  0.713  0.735  1.0
  O  O9  1  0.308  0.877  0.065  1.0
  O  O10  1  0.304  0.545  0.398  1.0
  O  O11  1  0.694  0.287  0.265  1.0
  O  O12  1  0.695  0.954  0.601  1.0
  O  O13  1  0.693  0.619  0.941  1.0
  O  O14  1  0.804  0.455  0.602  1.0
  O  O15  1  0.808  0.123  0.935  1.0
  F  F16  1  0.303  0.219  0.730  1.0
  F  F17  1  0.803  0.781  0.270  1.0
[/CIF]
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The compound described by Mn3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), one O(5), two equivalent O(2), and one F(1) atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), two equivalent O(4), and one F(1) atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Mn site, Mn(3) is bonded to one O(3), two equivalent O(1), two equivalent O(5), and one F(1) atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are five 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(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. 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 trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.550
_cell_length_b   5.459
_cell_length_c   7.522
_cell_angle_alpha   86.390
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.484
_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  0.479  0.574  0.164  1.0
  Mn  Mn1  1  0.512  0.910  0.836  1.0
  Mn  Mn2  1  0.513  0.250  0.489  1.0
  Mn  Mn3  1  0.012  0.090  0.164  1.0
  Mn  Mn4  1  0.013  0.750  0.511  1.0
  Mn  Mn5  1  0.979  0.426  0.836  1.0
  O  O6  1  0.195  0.046  0.399  1.0
  O  O7  1  0.193  0.381  0.059  1.0
  O  O8  1  0.194  0.713  0.735  1.0
  O  O9  1  0.308  0.877  0.065  1.0
  O  O10  1  0.304  0.545  0.398  1.0
  O  O11  1  0.694  0.287  0.265  1.0
  O  O12  1  0.695  0.954  0.601  1.0
  O  O13  1  0.693  0.619  0.941  1.0
  O  O14  1  0.804  0.455  0.602  1.0
  O  O15  1  0.808  0.123  0.935  1.0
  F  F16  1  0.303  0.219  0.730  1.0
  F  F17  1  0.803  0.781  0.270  1.0
[/CIF]
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