The compound described by Mn3(OF3)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) 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 edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. In the second Mn site, Mn(2) 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 edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-51°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) 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(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Mn(2) and one Mn(4) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Mn(1) and one Mn(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the CIF card [CIF]
data_Mn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.784
_cell_length_b   5.530
_cell_length_c   10.072
_cell_angle_alpha   94.469
_cell_angle_beta   89.029
_cell_angle_gamma   87.586
_symmetry_Int_Tables_number   1
_cell_volume   265.366
_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  0.981  0.744  0.247  1.0
  Mn  Mn1  1  0.474  0.264  0.255  1.0
  Mn  Mn2  1  0.526  0.736  0.745  1.0
  Mn  Mn3  1  0.019  0.256  0.753  1.0
  Mn  Mn4  1  1.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.661  0.507  0.175  1.0
  O  O7  1  0.184  0.484  0.326  1.0
  O  O8  1  0.816  0.516  0.674  1.0
  O  O9  1  0.339  0.493  0.825  1.0
  F  F10  1  0.164  0.704  0.079  1.0
  F  F11  1  0.664  0.297  0.413  1.0
  F  F12  1  0.336  0.703  0.587  1.0
  F  F13  1  0.836  0.296  0.921  1.0
  F  F14  1  0.308  0.220  0.088  1.0
  F  F15  1  0.817  0.777  0.424  1.0
  F  F16  1  0.183  0.223  0.576  1.0
  F  F17  1  0.693  0.781  0.912  1.0
  F  F18  1  0.759  0.018  0.189  1.0
  F  F19  1  0.272  0.002  0.314  1.0
  F  F20  1  0.728  0.998  0.686  1.0
  F  F21  1  0.241  0.982  0.811  1.0
[/CIF]
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The compound described by Mn3(OF3)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) 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 edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-54°. In the second Mn site, Mn(2) 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 edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-51°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) 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(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Mn(2) and one Mn(4) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Mn(1) and one Mn(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the CIF card [CIF]
data_Mn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.784
_cell_length_b   5.530
_cell_length_c   10.072
_cell_angle_alpha   94.469
_cell_angle_beta   89.029
_cell_angle_gamma   87.586
_symmetry_Int_Tables_number   1
_cell_volume   265.366
_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  0.981  0.744  0.247  1.0
  Mn  Mn1  1  0.474  0.264  0.255  1.0
  Mn  Mn2  1  0.526  0.736  0.745  1.0
  Mn  Mn3  1  0.019  0.256  0.753  1.0
  Mn  Mn4  1  1.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.661  0.507  0.175  1.0
  O  O7  1  0.184  0.484  0.326  1.0
  O  O8  1  0.816  0.516  0.674  1.0
  O  O9  1  0.339  0.493  0.825  1.0
  F  F10  1  0.164  0.704  0.079  1.0
  F  F11  1  0.664  0.297  0.413  1.0
  F  F12  1  0.336  0.703  0.587  1.0
  F  F13  1  0.836  0.296  0.921  1.0
  F  F14  1  0.308  0.220  0.088  1.0
  F  F15  1  0.817  0.777  0.424  1.0
  F  F16  1  0.183  0.223  0.576  1.0
  F  F17  1  0.693  0.781  0.912  1.0
  F  F18  1  0.759  0.018  0.189  1.0
  F  F19  1  0.272  0.002  0.314  1.0
  F  F20  1  0.728  0.998  0.686  1.0
  F  F21  1  0.241  0.982  0.811  1.0
[/CIF]
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