The material structure described by Mn4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(3), two equivalent O(6), and one F(1) atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(5), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with four equivalent Mn(3)O5F octahedra, corners with four equivalent Mn(4)O5F octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(1)O5F octahedra, corners with four equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(1)O5F octahedra, corners with four equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. 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(3) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. is represented by the CIF file [CIF]
data_Mn4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.065
_cell_length_b   7.065
_cell_length_c   4.957
_cell_angle_alpha   89.753
_cell_angle_beta   89.753
_cell_angle_gamma   101.778
_symmetry_Int_Tables_number   1
_cell_volume   242.224
_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  0.570  0.434  0.730  1.0
  Mn  Mn1  1  0.928  0.073  0.256  1.0
  Mn  Mn2  1  0.066  0.421  0.766  1.0
  Mn  Mn3  1  0.421  0.066  0.266  1.0
  Mn  Mn4  1  0.581  0.915  0.747  1.0
  Mn  Mn5  1  0.915  0.581  0.247  1.0
  Mn  Mn6  1  0.434  0.570  0.230  1.0
  Mn  Mn7  1  0.073  0.928  0.756  1.0
  O  O8  1  0.939  0.328  0.087  1.0
  O  O9  1  0.828  0.440  0.578  1.0
  O  O10  1  0.327  0.438  0.910  1.0
  O  O11  1  0.940  0.832  0.431  1.0
  O  O12  1  0.832  0.940  0.931  1.0
  O  O13  1  0.438  0.327  0.410  1.0
  O  O14  1  0.672  0.063  0.426  1.0
  O  O15  1  0.440  0.828  0.078  1.0
  O  O16  1  0.328  0.939  0.587  1.0
  O  O17  1  0.665  0.562  0.055  1.0
  O  O18  1  0.562  0.665  0.555  1.0
  O  O19  1  0.063  0.173  0.586  1.0
  O  O20  1  0.173  0.063  0.086  1.0
  O  O21  1  0.063  0.672  0.926  1.0
  F  F22  1  0.560  0.183  0.928  1.0
  F  F23  1  0.183  0.560  0.428  1.0
[/CIF]
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The material structure described by Mn4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(3), two equivalent O(6), and one F(1) atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(5), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with four equivalent Mn(3)O5F octahedra, corners with four equivalent Mn(4)O5F octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(1)O5F octahedra, corners with four equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(1)O5F octahedra, corners with four equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. 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(3) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(2) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. is represented by the CIF file [CIF]
data_Mn4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.065
_cell_length_b   7.065
_cell_length_c   4.957
_cell_angle_alpha   89.753
_cell_angle_beta   89.753
_cell_angle_gamma   101.778
_symmetry_Int_Tables_number   1
_cell_volume   242.224
_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  0.570  0.434  0.730  1.0
  Mn  Mn1  1  0.928  0.073  0.256  1.0
  Mn  Mn2  1  0.066  0.421  0.766  1.0
  Mn  Mn3  1  0.421  0.066  0.266  1.0
  Mn  Mn4  1  0.581  0.915  0.747  1.0
  Mn  Mn5  1  0.915  0.581  0.247  1.0
  Mn  Mn6  1  0.434  0.570  0.230  1.0
  Mn  Mn7  1  0.073  0.928  0.756  1.0
  O  O8  1  0.939  0.328  0.087  1.0
  O  O9  1  0.828  0.440  0.578  1.0
  O  O10  1  0.327  0.438  0.910  1.0
  O  O11  1  0.940  0.832  0.431  1.0
  O  O12  1  0.832  0.940  0.931  1.0
  O  O13  1  0.438  0.327  0.410  1.0
  O  O14  1  0.672  0.063  0.426  1.0
  O  O15  1  0.440  0.828  0.078  1.0
  O  O16  1  0.328  0.939  0.587  1.0
  O  O17  1  0.665  0.562  0.055  1.0
  O  O18  1  0.562  0.665  0.555  1.0
  O  O19  1  0.063  0.173  0.586  1.0
  O  O20  1  0.173  0.063  0.086  1.0
  O  O21  1  0.063  0.672  0.926  1.0
  F  F22  1  0.560  0.183  0.928  1.0
  F  F23  1  0.183  0.560  0.428  1.0
[/CIF]
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