The material described by Mn3O5F 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 O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with eight equivalent Mn(3)O5F octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(3)O5F octahedra, corners with four equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third Mn site, Mn(3) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with eight equivalent Mn(2)O4F2 octahedra and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. F(1) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   4.547
_cell_length_c   13.647
_cell_angle_alpha   87.847
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.472
_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  0.021  0.340  1.0
  Mn  Mn2  1  0.000  0.979  0.660  1.0
  Mn  Mn3  1  0.500  0.480  0.160  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.520  0.840  1.0
  O  O6  1  0.500  0.800  0.600  1.0
  O  O7  1  0.500  0.810  0.936  1.0
  O  O8  1  0.000  0.695  0.103  1.0
  O  O9  1  0.000  0.696  0.769  1.0
  O  O10  1  0.000  0.694  0.434  1.0
  O  O11  1  0.000  0.304  0.231  1.0
  O  O12  1  0.000  0.306  0.566  1.0
  O  O13  1  0.000  0.305  0.897  1.0
  O  O14  1  0.500  0.190  0.064  1.0
  O  O15  1  0.500  0.200  0.400  1.0
  F  F16  1  0.500  0.802  0.267  1.0
  F  F17  1  0.500  0.198  0.733  1.0
[/CIF]
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The material described by Mn3O5F 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 O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with eight equivalent Mn(3)O5F octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(3)O5F octahedra, corners with four equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third Mn site, Mn(3) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with eight equivalent Mn(2)O4F2 octahedra and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. F(1) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   4.547
_cell_length_c   13.647
_cell_angle_alpha   87.847
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.472
_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  0.021  0.340  1.0
  Mn  Mn2  1  0.000  0.979  0.660  1.0
  Mn  Mn3  1  0.500  0.480  0.160  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.520  0.840  1.0
  O  O6  1  0.500  0.800  0.600  1.0
  O  O7  1  0.500  0.810  0.936  1.0
  O  O8  1  0.000  0.695  0.103  1.0
  O  O9  1  0.000  0.696  0.769  1.0
  O  O10  1  0.000  0.694  0.434  1.0
  O  O11  1  0.000  0.304  0.231  1.0
  O  O12  1  0.000  0.306  0.566  1.0
  O  O13  1  0.000  0.305  0.897  1.0
  O  O14  1  0.500  0.190  0.064  1.0
  O  O15  1  0.500  0.200  0.400  1.0
  F  F16  1  0.500  0.802  0.267  1.0
  F  F17  1  0.500  0.198  0.733  1.0
[/CIF]
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