The crystal structure described by Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O5F octahedra, and edges with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to one O(1), four equivalent O(3), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(5)O4F2 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Mn site, Mn(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth Mn site, Mn(4) is bonded to four equivalent O(2) and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(5)O4F2 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(3); two O(4,4); and two F(2,2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O5F octahedra, and edges with two equivalent Mn(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. 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 trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(4) and two equivalent Mn(5) atoms. In the third F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(4) and two equivalent Mn(5) atoms. is represented by the CIF file [CIF]
data_Mn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.389
_cell_length_b   7.389
_cell_length_c   6.330
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.736
_symmetry_Int_Tables_number   1
_cell_volume   257.916
_cell_formula_units_Z   4
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  0.762  0.762  0.000  1.0
  Mn  Mn1  1  0.238  0.238  0.000  1.0
  Mn  Mn2  1  0.757  0.243  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.243  0.757  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.908  0.092  0.000  1.0
  O  O9  1  0.751  0.751  0.695  1.0
  O  O10  1  0.249  0.249  0.695  1.0
  O  O11  1  0.500  0.000  0.806  1.0
  O  O12  1  0.751  0.751  0.305  1.0
  O  O13  1  0.249  0.249  0.305  1.0
  O  O14  1  0.000  0.500  0.806  1.0
  O  O15  1  0.092  0.908  0.000  1.0
  O  O16  1  0.345  0.655  0.500  1.0
  O  O17  1  0.655  0.345  0.500  1.0
  O  O18  1  0.500  0.000  0.194  1.0
  O  O19  1  0.000  0.500  0.194  1.0
  F  F20  1  0.407  0.593  0.000  1.0
  F  F21  1  0.859  0.141  0.500  1.0
  F  F22  1  0.593  0.407  0.000  1.0
  F  F23  1  0.141  0.859  0.500  1.0
[/CIF]
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The crystal structure described by Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O5F octahedra, and edges with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to one O(1), four equivalent O(3), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(5)O4F2 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Mn site, Mn(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth Mn site, Mn(4) is bonded to four equivalent O(2) and two equivalent F(2) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(5)O4F2 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(3); two O(4,4); and two F(2,2) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(4)O4F2 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O5F octahedra, and edges with two equivalent Mn(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. 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 trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(4) and two equivalent Mn(5) atoms. In the third F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(4) and two equivalent Mn(5) atoms. is represented by the CIF file [CIF]
data_Mn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.389
_cell_length_b   7.389
_cell_length_c   6.330
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.736
_symmetry_Int_Tables_number   1
_cell_volume   257.916
_cell_formula_units_Z   4
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  0.762  0.762  0.000  1.0
  Mn  Mn1  1  0.238  0.238  0.000  1.0
  Mn  Mn2  1  0.757  0.243  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.243  0.757  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.908  0.092  0.000  1.0
  O  O9  1  0.751  0.751  0.695  1.0
  O  O10  1  0.249  0.249  0.695  1.0
  O  O11  1  0.500  0.000  0.806  1.0
  O  O12  1  0.751  0.751  0.305  1.0
  O  O13  1  0.249  0.249  0.305  1.0
  O  O14  1  0.000  0.500  0.806  1.0
  O  O15  1  0.092  0.908  0.000  1.0
  O  O16  1  0.345  0.655  0.500  1.0
  O  O17  1  0.655  0.345  0.500  1.0
  O  O18  1  0.500  0.000  0.194  1.0
  O  O19  1  0.000  0.500  0.194  1.0
  F  F20  1  0.407  0.593  0.000  1.0
  F  F21  1  0.859  0.141  0.500  1.0
  F  F22  1  0.593  0.407  0.000  1.0
  F  F23  1  0.141  0.859  0.500  1.0
[/CIF]
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