The crystal structure described by Mn5O7F is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Mn(3)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O5F octahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Mn(3)O4 tetrahedra and edges with six equivalent Mn(1)O5F octahedra. In the third Mn site, Mn(3) is bonded to one O(3) and three equivalent O(2) atoms to form MnO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with nine equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the third O site, O(3) is bonded to one Mn(3) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. F(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn5O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.926
_cell_length_b   5.926
_cell_length_c   5.926
_cell_angle_alpha   63.128
_cell_angle_beta   63.128
_cell_angle_gamma   63.128
_symmetry_Int_Tables_number   1
_cell_volume   157.339
_cell_formula_units_Z   1
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  0.370  0.370  0.875  1.0
  Mn  Mn1  1  0.378  0.378  0.378  1.0
  Mn  Mn2  1  0.986  0.986  0.986  1.0
  Mn  Mn3  1  0.875  0.370  0.370  1.0
  Mn  Mn4  1  0.370  0.875  0.370  1.0
  O  O5  1  0.605  0.187  0.605  1.0
  O  O6  1  0.142  0.142  0.575  1.0
  O  O7  1  0.187  0.605  0.605  1.0
  O  O8  1  0.575  0.142  0.142  1.0
  O  O9  1  0.126  0.126  0.126  1.0
  O  O10  1  0.142  0.575  0.142  1.0
  O  O11  1  0.605  0.605  0.187  1.0
  F  F12  1  0.628  0.628  0.628  1.0
[/CIF]
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The crystal structure described by Mn5O7F is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Mn(3)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O5F octahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Mn(3)O4 tetrahedra and edges with six equivalent Mn(1)O5F octahedra. In the third Mn site, Mn(3) is bonded to one O(3) and three equivalent O(2) atoms to form MnO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with nine equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the third O site, O(3) is bonded to one Mn(3) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. F(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn5O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.926
_cell_length_b   5.926
_cell_length_c   5.926
_cell_angle_alpha   63.128
_cell_angle_beta   63.128
_cell_angle_gamma   63.128
_symmetry_Int_Tables_number   1
_cell_volume   157.339
_cell_formula_units_Z   1
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  0.370  0.370  0.875  1.0
  Mn  Mn1  1  0.378  0.378  0.378  1.0
  Mn  Mn2  1  0.986  0.986  0.986  1.0
  Mn  Mn3  1  0.875  0.370  0.370  1.0
  Mn  Mn4  1  0.370  0.875  0.370  1.0
  O  O5  1  0.605  0.187  0.605  1.0
  O  O6  1  0.142  0.142  0.575  1.0
  O  O7  1  0.187  0.605  0.605  1.0
  O  O8  1  0.575  0.142  0.142  1.0
  O  O9  1  0.126  0.126  0.126  1.0
  O  O10  1  0.142  0.575  0.142  1.0
  O  O11  1  0.605  0.605  0.187  1.0
  F  F12  1  0.628  0.628  0.628  1.0
[/CIF]
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