The compound described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), two equivalent O(3), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(4), two equivalent O(1), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. is represented by the CIF file [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   5.574
_cell_length_c   7.210
_cell_angle_alpha   72.807
_cell_angle_beta   72.532
_cell_angle_gamma   72.097
_symmetry_Int_Tables_number   1
_cell_volume   196.217
_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  0.000  0.000  1.0
  Mn  Mn1  1  0.356  0.302  0.158  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.355  0.347  0.672  1.0
  Mn  Mn4  1  0.645  0.653  0.328  1.0
  Mn  Mn5  1  0.644  0.698  0.842  1.0
  O  O6  1  0.694  0.308  0.499  1.0
  O  O7  1  0.107  0.097  0.205  1.0
  O  O8  1  0.442  0.444  0.871  1.0
  O  O9  1  0.558  0.556  0.129  1.0
  O  O10  1  0.893  0.903  0.795  1.0
  O  O11  1  0.306  0.692  0.501  1.0
  O  O12  1  0.645  0.006  0.174  1.0
  O  O13  1  0.355  0.994  0.826  1.0
  F  F14  1  0.027  0.606  0.182  1.0
  F  F15  1  0.756  0.758  0.534  1.0
  F  F16  1  0.244  0.242  0.466  1.0
  F  F17  1  0.973  0.394  0.818  1.0
[/CIF]
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The compound described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), two equivalent O(3), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(4), two equivalent O(1), one F(1), and one F(2) atom to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. is represented by the CIF file [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   5.574
_cell_length_c   7.210
_cell_angle_alpha   72.807
_cell_angle_beta   72.532
_cell_angle_gamma   72.097
_symmetry_Int_Tables_number   1
_cell_volume   196.217
_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  0.000  0.000  1.0
  Mn  Mn1  1  0.356  0.302  0.158  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.355  0.347  0.672  1.0
  Mn  Mn4  1  0.645  0.653  0.328  1.0
  Mn  Mn5  1  0.644  0.698  0.842  1.0
  O  O6  1  0.694  0.308  0.499  1.0
  O  O7  1  0.107  0.097  0.205  1.0
  O  O8  1  0.442  0.444  0.871  1.0
  O  O9  1  0.558  0.556  0.129  1.0
  O  O10  1  0.893  0.903  0.795  1.0
  O  O11  1  0.306  0.692  0.501  1.0
  O  O12  1  0.645  0.006  0.174  1.0
  O  O13  1  0.355  0.994  0.826  1.0
  F  F14  1  0.027  0.606  0.182  1.0
  F  F15  1  0.756  0.758  0.534  1.0
  F  F16  1  0.244  0.242  0.466  1.0
  F  F17  1  0.973  0.394  0.818  1.0
[/CIF]
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