The compound described by Mn3(OF3)2 crystallizes in the monoclinic Pc space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(4), one F(5), and one F(6) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-51°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(5), and one F(6) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. 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. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Mn(1) and one Mn(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. is represented by the CIF file [CIF]
data_Mn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.768
_cell_length_b   5.531
_cell_length_c   10.067
_cell_angle_alpha   94.782
_cell_angle_beta   90.005
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.552
_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  0.015  0.490  0.499  1.0
  Mn  Mn1  1  0.519  0.742  0.746  1.0
  Mn  Mn2  1  0.026  0.264  0.754  1.0
  Mn  Mn3  1  0.485  0.490  0.999  1.0
  Mn  Mn4  1  0.981  0.742  0.246  1.0
  Mn  Mn5  1  0.474  0.264  0.255  1.0
  O  O6  1  0.664  0.507  0.169  1.0
  O  O7  1  0.190  0.480  0.322  1.0
  O  O8  1  0.837  0.507  0.669  1.0
  O  O9  1  0.310  0.479  0.822  1.0
  F  F10  1  0.162  0.706  0.082  1.0
  F  F11  1  0.667  0.301  0.414  1.0
  F  F12  1  0.338  0.706  0.582  1.0
  F  F13  1  0.833  0.301  0.914  1.0
  F  F14  1  0.301  0.215  0.086  1.0
  F  F15  1  0.825  0.772  0.419  1.0
  F  F16  1  0.199  0.215  0.586  1.0
  F  F17  1  0.675  0.772  0.919  1.0
  F  F18  1  0.754  0.022  0.192  1.0
  F  F19  1  0.270  0.002  0.316  1.0
  F  F20  1  0.746  0.022  0.692  1.0
  F  F21  1  0.230  0.002  0.816  1.0
[/CIF]
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The compound described by Mn3(OF3)2 crystallizes in the monoclinic Pc space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(4), one F(5), and one F(6) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-51°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(5), and one F(6) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. 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. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Mn(1) and one Mn(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. is represented by the CIF file [CIF]
data_Mn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.768
_cell_length_b   5.531
_cell_length_c   10.067
_cell_angle_alpha   94.782
_cell_angle_beta   90.005
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.552
_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  0.015  0.490  0.499  1.0
  Mn  Mn1  1  0.519  0.742  0.746  1.0
  Mn  Mn2  1  0.026  0.264  0.754  1.0
  Mn  Mn3  1  0.485  0.490  0.999  1.0
  Mn  Mn4  1  0.981  0.742  0.246  1.0
  Mn  Mn5  1  0.474  0.264  0.255  1.0
  O  O6  1  0.664  0.507  0.169  1.0
  O  O7  1  0.190  0.480  0.322  1.0
  O  O8  1  0.837  0.507  0.669  1.0
  O  O9  1  0.310  0.479  0.822  1.0
  F  F10  1  0.162  0.706  0.082  1.0
  F  F11  1  0.667  0.301  0.414  1.0
  F  F12  1  0.338  0.706  0.582  1.0
  F  F13  1  0.833  0.301  0.914  1.0
  F  F14  1  0.301  0.215  0.086  1.0
  F  F15  1  0.825  0.772  0.419  1.0
  F  F16  1  0.199  0.215  0.586  1.0
  F  F17  1  0.675  0.772  0.919  1.0
  F  F18  1  0.754  0.022  0.192  1.0
  F  F19  1  0.270  0.002  0.316  1.0
  F  F20  1  0.746  0.022  0.692  1.0
  F  F21  1  0.230  0.002  0.816  1.0
[/CIF]
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