The compound described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmm2 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) 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 43-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), 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 46-55°. In the third Mn site, Mn(3) 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 47-54°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), 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 43-53°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(3), 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 46-55°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(3), 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 44-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. is represented by the CIF file [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.709
_cell_length_b   9.031
_cell_length_c   4.709
_cell_angle_alpha   90.016
_cell_angle_beta   87.459
_cell_angle_gamma   89.984
_symmetry_Int_Tables_number   1
_cell_volume   200.064
_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  0.335  1.000  1.0
  Mn  Mn1  1  0.500  0.832  0.500  1.0
  Mn  Mn2  1  0.000  0.651  1.000  1.0
  Mn  Mn3  1  0.500  0.517  0.500  1.0
  Mn  Mn4  1  1.000  0.015  0.000  1.0
  Mn  Mn5  1  0.500  0.151  0.500  1.0
  O  O6  1  0.803  0.170  0.197  1.0
  O  O7  1  0.801  0.497  0.199  1.0
  O  O8  1  0.314  0.999  0.314  1.0
  O  O9  1  0.316  0.666  0.316  1.0
  O  O10  1  0.686  0.999  0.686  1.0
  O  O11  1  0.684  0.666  0.684  1.0
  O  O12  1  0.197  0.170  0.803  1.0
  O  O13  1  0.199  0.497  0.801  1.0
  F  F14  1  0.820  0.832  0.180  1.0
  F  F15  1  0.320  0.335  0.320  1.0
  F  F16  1  0.680  0.335  0.680  1.0
  F  F17  1  0.180  0.832  0.820  1.0
[/CIF]
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The compound described by Mn3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmm2 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) 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 43-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), 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 46-55°. In the third Mn site, Mn(3) 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 47-54°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), 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 43-53°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(3), 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 46-55°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(3), 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 44-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. is represented by the CIF file [CIF]
data_Mn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.709
_cell_length_b   9.031
_cell_length_c   4.709
_cell_angle_alpha   90.016
_cell_angle_beta   87.459
_cell_angle_gamma   89.984
_symmetry_Int_Tables_number   1
_cell_volume   200.064
_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  0.335  1.000  1.0
  Mn  Mn1  1  0.500  0.832  0.500  1.0
  Mn  Mn2  1  0.000  0.651  1.000  1.0
  Mn  Mn3  1  0.500  0.517  0.500  1.0
  Mn  Mn4  1  1.000  0.015  0.000  1.0
  Mn  Mn5  1  0.500  0.151  0.500  1.0
  O  O6  1  0.803  0.170  0.197  1.0
  O  O7  1  0.801  0.497  0.199  1.0
  O  O8  1  0.314  0.999  0.314  1.0
  O  O9  1  0.316  0.666  0.316  1.0
  O  O10  1  0.686  0.999  0.686  1.0
  O  O11  1  0.684  0.666  0.684  1.0
  O  O12  1  0.197  0.170  0.803  1.0
  O  O13  1  0.199  0.497  0.801  1.0
  F  F14  1  0.820  0.832  0.180  1.0
  F  F15  1  0.320  0.335  0.320  1.0
  F  F16  1  0.680  0.335  0.680  1.0
  F  F17  1  0.180  0.832  0.820  1.0
[/CIF]
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