The compound described by Mn2OF3 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted MnOF5 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(1)OF5 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. 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 distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.089
_cell_length_b   5.162
_cell_length_c   10.639
_cell_angle_alpha   89.985
_cell_angle_beta   89.940
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.668
_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  0.245  0.501  0.846  1.0
  Mn  Mn1  1  0.244  0.999  0.346  1.0
  Mn  Mn2  1  0.744  0.051  0.639  1.0
  Mn  Mn3  1  0.744  0.449  0.139  1.0
  O  O4  1  0.244  0.241  0.704  1.0
  O  O5  1  0.244  0.259  0.204  1.0
  F  F6  1  0.244  0.844  0.560  1.0
  F  F7  1  0.244  0.656  0.060  1.0
  F  F8  1  0.744  0.311  0.945  1.0
  F  F9  1  0.744  0.751  0.787  1.0
  F  F10  1  0.744  0.189  0.445  1.0
  F  F11  1  0.744  0.749  0.287  1.0
[/CIF]
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The compound described by Mn2OF3 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted MnOF5 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(1)OF5 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. 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 distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.089
_cell_length_b   5.162
_cell_length_c   10.639
_cell_angle_alpha   89.985
_cell_angle_beta   89.940
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.668
_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  0.245  0.501  0.846  1.0
  Mn  Mn1  1  0.244  0.999  0.346  1.0
  Mn  Mn2  1  0.744  0.051  0.639  1.0
  Mn  Mn3  1  0.744  0.449  0.139  1.0
  O  O4  1  0.244  0.241  0.704  1.0
  O  O5  1  0.244  0.259  0.204  1.0
  F  F6  1  0.244  0.844  0.560  1.0
  F  F7  1  0.244  0.656  0.060  1.0
  F  F8  1  0.744  0.311  0.945  1.0
  F  F9  1  0.744  0.751  0.787  1.0
  F  F10  1  0.744  0.189  0.445  1.0
  F  F11  1  0.744  0.749  0.287  1.0
[/CIF]
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