The compound described by Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), one F(2), one F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Mn site, Mn(2) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Mn site, Mn(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(2) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.855
_cell_length_b   5.902
_cell_length_c   8.114
_cell_angle_alpha   87.856
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.357
_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  0.475  0.408  0.331  1.0
  Mn  Mn1  1  0.516  0.747  0.987  1.0
  Mn  Mn2  1  0.517  0.068  0.672  1.0
  Mn  Mn3  1  0.017  0.932  0.328  1.0
  Mn  Mn4  1  0.975  0.592  0.669  1.0
  Mn  Mn5  1  0.016  0.253  0.013  1.0
  O  O6  1  0.192  0.224  0.221  1.0
  O  O7  1  0.692  0.776  0.779  1.0
  F  F8  1  0.205  0.551  0.900  1.0
  F  F9  1  0.188  0.877  0.565  1.0
  F  F10  1  0.317  0.717  0.214  1.0
  F  F11  1  0.297  0.050  0.904  1.0
  F  F12  1  0.292  0.380  0.571  1.0
  F  F13  1  0.688  0.123  0.435  1.0
  F  F14  1  0.705  0.449  0.100  1.0
  F  F15  1  0.817  0.283  0.786  1.0
  F  F16  1  0.797  0.950  0.096  1.0
  F  F17  1  0.792  0.620  0.429  1.0
[/CIF]
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The compound described by Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), one F(2), one F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Mn site, Mn(2) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Mn site, Mn(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(2) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.855
_cell_length_b   5.902
_cell_length_c   8.114
_cell_angle_alpha   87.856
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.357
_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  0.475  0.408  0.331  1.0
  Mn  Mn1  1  0.516  0.747  0.987  1.0
  Mn  Mn2  1  0.517  0.068  0.672  1.0
  Mn  Mn3  1  0.017  0.932  0.328  1.0
  Mn  Mn4  1  0.975  0.592  0.669  1.0
  Mn  Mn5  1  0.016  0.253  0.013  1.0
  O  O6  1  0.192  0.224  0.221  1.0
  O  O7  1  0.692  0.776  0.779  1.0
  F  F8  1  0.205  0.551  0.900  1.0
  F  F9  1  0.188  0.877  0.565  1.0
  F  F10  1  0.317  0.717  0.214  1.0
  F  F11  1  0.297  0.050  0.904  1.0
  F  F12  1  0.292  0.380  0.571  1.0
  F  F13  1  0.688  0.123  0.435  1.0
  F  F14  1  0.705  0.449  0.100  1.0
  F  F15  1  0.817  0.283  0.786  1.0
  F  F16  1  0.797  0.950  0.096  1.0
  F  F17  1  0.792  0.620  0.429  1.0
[/CIF]
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