The crystal structure described by Mn4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(5), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), two equivalent O(1), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Mn site, Mn(4) is bonded to one O(4), one O(5), one O(6), two equivalent O(7), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) 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 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 distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(1), 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(3) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), 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   8.924
_cell_length_b   5.477
_cell_length_c   4.962
_cell_angle_alpha   89.923
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.508
_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  0.002  0.169  0.253  1.0
  Mn  Mn1  1  0.002  0.856  0.740  1.0
  Mn  Mn2  1  0.248  0.356  0.740  1.0
  Mn  Mn3  1  0.248  0.669  0.253  1.0
  Mn  Mn4  1  0.499  0.853  0.752  1.0
  Mn  Mn5  1  0.510  0.129  0.255  1.0
  Mn  Mn6  1  0.751  0.353  0.752  1.0
  Mn  Mn7  1  0.740  0.629  0.255  1.0
  O  O8  1  0.114  0.116  0.919  1.0
  O  O9  1  0.111  0.898  0.415  1.0
  O  O10  1  0.139  0.398  0.415  1.0
  O  O11  1  0.136  0.616  0.919  1.0
  O  O12  1  0.368  0.615  0.578  1.0
  O  O13  1  0.387  0.109  0.575  1.0
  O  O14  1  0.388  0.891  0.078  1.0
  O  O15  1  0.621  0.105  0.924  1.0
  O  O16  1  0.620  0.881  0.428  1.0
  O  O17  1  0.630  0.381  0.428  1.0
  O  O18  1  0.629  0.605  0.924  1.0
  O  O19  1  0.862  0.391  0.078  1.0
  O  O20  1  0.863  0.609  0.575  1.0
  O  O21  1  0.882  0.115  0.578  1.0
  F  F22  1  0.375  0.377  0.082  1.0
  F  F23  1  0.875  0.877  0.082  1.0
[/CIF]
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The crystal structure described by Mn4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(5), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), two equivalent O(1), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Mn site, Mn(4) is bonded to one O(4), one O(5), one O(6), two equivalent O(7), and one F(1) atom to form MnO5F octahedra that share corners with two equivalent Mn(1)O5F octahedra, corners with two equivalent Mn(2)O5F octahedra, corners with two equivalent Mn(4)O5F octahedra, corners with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) 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 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 distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(1), 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(3) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), 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   8.924
_cell_length_b   5.477
_cell_length_c   4.962
_cell_angle_alpha   89.923
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.508
_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  0.002  0.169  0.253  1.0
  Mn  Mn1  1  0.002  0.856  0.740  1.0
  Mn  Mn2  1  0.248  0.356  0.740  1.0
  Mn  Mn3  1  0.248  0.669  0.253  1.0
  Mn  Mn4  1  0.499  0.853  0.752  1.0
  Mn  Mn5  1  0.510  0.129  0.255  1.0
  Mn  Mn6  1  0.751  0.353  0.752  1.0
  Mn  Mn7  1  0.740  0.629  0.255  1.0
  O  O8  1  0.114  0.116  0.919  1.0
  O  O9  1  0.111  0.898  0.415  1.0
  O  O10  1  0.139  0.398  0.415  1.0
  O  O11  1  0.136  0.616  0.919  1.0
  O  O12  1  0.368  0.615  0.578  1.0
  O  O13  1  0.387  0.109  0.575  1.0
  O  O14  1  0.388  0.891  0.078  1.0
  O  O15  1  0.621  0.105  0.924  1.0
  O  O16  1  0.620  0.881  0.428  1.0
  O  O17  1  0.630  0.381  0.428  1.0
  O  O18  1  0.629  0.605  0.924  1.0
  O  O19  1  0.862  0.391  0.078  1.0
  O  O20  1  0.863  0.609  0.575  1.0
  O  O21  1  0.882  0.115  0.578  1.0
  F  F22  1  0.375  0.377  0.082  1.0
  F  F23  1  0.875  0.877  0.082  1.0
[/CIF]
.