The material structure described by Mn3(OF)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to three equivalent O(1) and two equivalent F(1) atoms. O(1) is bonded to one Mn(1) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OMn4 tetrahedra. F(1) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.887
_cell_length_b   6.160
_cell_length_c   5.931
_cell_angle_alpha   90.003
_cell_angle_beta   89.999
_cell_angle_gamma   118.087
_symmetry_Int_Tables_number   1
_cell_volume   189.760
_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  1.000  1.000  1.000  1.0
  Mn  Mn1  1  0.776  0.657  0.565  1.0
  Mn  Mn2  1  0.224  0.343  0.435  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  0.724  0.343  0.065  1.0
  Mn  Mn5  1  0.276  0.657  0.935  1.0
  O  O6  1  0.578  0.338  0.379  1.0
  O  O7  1  0.922  0.662  0.879  1.0
  O  O8  1  0.078  0.338  0.121  1.0
  O  O9  1  0.422  0.662  0.621  1.0
  F  F10  1  0.904  0.113  0.652  1.0
  F  F11  1  0.404  0.113  0.848  1.0
  F  F12  1  0.596  0.887  0.152  1.0
  F  F13  1  0.096  0.887  0.348  1.0
[/CIF]
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The material structure described by Mn3(OF)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to three equivalent O(1) and two equivalent F(1) atoms. O(1) is bonded to one Mn(1) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OMn4 tetrahedra. F(1) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.887
_cell_length_b   6.160
_cell_length_c   5.931
_cell_angle_alpha   90.003
_cell_angle_beta   89.999
_cell_angle_gamma   118.087
_symmetry_Int_Tables_number   1
_cell_volume   189.760
_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  1.000  1.000  1.000  1.0
  Mn  Mn1  1  0.776  0.657  0.565  1.0
  Mn  Mn2  1  0.224  0.343  0.435  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  0.724  0.343  0.065  1.0
  Mn  Mn5  1  0.276  0.657  0.935  1.0
  O  O6  1  0.578  0.338  0.379  1.0
  O  O7  1  0.922  0.662  0.879  1.0
  O  O8  1  0.078  0.338  0.121  1.0
  O  O9  1  0.422  0.662  0.621  1.0
  F  F10  1  0.904  0.113  0.652  1.0
  F  F11  1  0.404  0.113  0.848  1.0
  F  F12  1  0.596  0.887  0.152  1.0
  F  F13  1  0.096  0.887  0.348  1.0
[/CIF]
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