The structure described by Mn3(OF3)2 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), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.252
_cell_length_b   4.735
_cell_length_c   5.502
_cell_angle_alpha   90.000
_cell_angle_beta   95.502
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   265.834
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.246  0.977  0.738  1.0
  Mn  Mn2  1  0.254  0.477  0.262  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Mn  Mn4  1  0.746  0.523  0.738  1.0
  Mn  Mn5  1  0.754  0.023  0.262  1.0
  O  O6  1  0.175  0.681  0.515  1.0
  O  O7  1  0.325  0.181  0.485  1.0
  O  O8  1  0.675  0.819  0.515  1.0
  O  O9  1  0.825  0.319  0.485  1.0
  F  F10  1  0.085  0.166  0.702  1.0
  F  F11  1  0.085  0.313  0.221  1.0
  F  F12  1  0.190  0.762  0.012  1.0
  F  F13  1  0.310  0.262  0.988  1.0
  F  F14  1  0.415  0.813  0.779  1.0
  F  F15  1  0.415  0.666  0.298  1.0
  F  F16  1  0.585  0.334  0.702  1.0
  F  F17  1  0.585  0.187  0.221  1.0
  F  F18  1  0.690  0.738  0.012  1.0
  F  F19  1  0.810  0.238  0.988  1.0
  F  F20  1  0.915  0.687  0.779  1.0
  F  F21  1  0.915  0.834  0.298  1.0
[/CIF]
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The structure described by Mn3(OF3)2 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), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.252
_cell_length_b   4.735
_cell_length_c   5.502
_cell_angle_alpha   90.000
_cell_angle_beta   95.502
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   265.834
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.246  0.977  0.738  1.0
  Mn  Mn2  1  0.254  0.477  0.262  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Mn  Mn4  1  0.746  0.523  0.738  1.0
  Mn  Mn5  1  0.754  0.023  0.262  1.0
  O  O6  1  0.175  0.681  0.515  1.0
  O  O7  1  0.325  0.181  0.485  1.0
  O  O8  1  0.675  0.819  0.515  1.0
  O  O9  1  0.825  0.319  0.485  1.0
  F  F10  1  0.085  0.166  0.702  1.0
  F  F11  1  0.085  0.313  0.221  1.0
  F  F12  1  0.190  0.762  0.012  1.0
  F  F13  1  0.310  0.262  0.988  1.0
  F  F14  1  0.415  0.813  0.779  1.0
  F  F15  1  0.415  0.666  0.298  1.0
  F  F16  1  0.585  0.334  0.702  1.0
  F  F17  1  0.585  0.187  0.221  1.0
  F  F18  1  0.690  0.738  0.012  1.0
  F  F19  1  0.810  0.238  0.988  1.0
  F  F20  1  0.915  0.687  0.779  1.0
  F  F21  1  0.915  0.834  0.298  1.0
[/CIF]
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