The structure described by Mn3(OF2)2 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 two equivalent O(1), one F(1), one F(2), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Mn site, Mn(2) 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 42-55°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), one F(1), one F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.668
_cell_length_b   9.825
_cell_length_c   4.780
_cell_angle_alpha   90.532
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.239
_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  0.341  0.042  1.0
  Mn  Mn1  1  0.500  0.492  0.458  1.0
  Mn  Mn2  1  0.966  0.666  0.995  1.0
  Mn  Mn3  1  0.466  0.167  0.505  1.0
  Mn  Mn4  1  0.001  0.992  0.040  1.0
  Mn  Mn5  1  0.501  0.841  0.460  1.0
  O  O6  1  0.806  0.491  0.197  1.0
  O  O7  1  0.804  0.838  0.191  1.0
  O  O8  1  0.304  0.996  0.309  1.0
  O  O9  1  0.306  0.342  0.303  1.0
  F  F10  1  0.811  0.168  0.231  1.0
  F  F11  1  0.311  0.666  0.269  1.0
  F  F12  1  0.682  0.663  0.647  1.0
  F  F13  1  0.182  0.170  0.853  1.0
  F  F14  1  0.712  0.005  0.729  1.0
  F  F15  1  0.717  0.331  0.732  1.0
  F  F16  1  0.217  0.503  0.768  1.0
  F  F17  1  0.212  0.829  0.771  1.0
[/CIF]
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The structure described by Mn3(OF2)2 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 two equivalent O(1), one F(1), one F(2), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Mn site, Mn(2) 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 42-55°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), one F(1), one F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.668
_cell_length_b   9.825
_cell_length_c   4.780
_cell_angle_alpha   90.532
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.239
_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  0.341  0.042  1.0
  Mn  Mn1  1  0.500  0.492  0.458  1.0
  Mn  Mn2  1  0.966  0.666  0.995  1.0
  Mn  Mn3  1  0.466  0.167  0.505  1.0
  Mn  Mn4  1  0.001  0.992  0.040  1.0
  Mn  Mn5  1  0.501  0.841  0.460  1.0
  O  O6  1  0.806  0.491  0.197  1.0
  O  O7  1  0.804  0.838  0.191  1.0
  O  O8  1  0.304  0.996  0.309  1.0
  O  O9  1  0.306  0.342  0.303  1.0
  F  F10  1  0.811  0.168  0.231  1.0
  F  F11  1  0.311  0.666  0.269  1.0
  F  F12  1  0.682  0.663  0.647  1.0
  F  F13  1  0.182  0.170  0.853  1.0
  F  F14  1  0.712  0.005  0.729  1.0
  F  F15  1  0.717  0.331  0.732  1.0
  F  F16  1  0.217  0.503  0.768  1.0
  F  F17  1  0.212  0.829  0.771  1.0
[/CIF]
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