The crystal structure described by Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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(2), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(2), one F(5), 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 41-59°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), one F(1), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. 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(3), and one Mn(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.739
_cell_length_b   4.739
_cell_length_c   9.700
_cell_angle_alpha   89.348
_cell_angle_beta   89.348
_cell_angle_gamma   89.792
_symmetry_Int_Tables_number   1
_cell_volume   217.792
_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  0.045  0.014  0.826  1.0
  Mn  Mn1  1  0.986  0.955  0.174  1.0
  Mn  Mn2  1  0.016  0.984  0.500  1.0
  Mn  Mn3  1  0.475  0.513  0.675  1.0
  Mn  Mn4  1  0.512  0.488  0.000  1.0
  Mn  Mn5  1  0.487  0.525  0.325  1.0
  O  O6  1  0.182  0.796  0.333  1.0
  O  O7  1  0.204  0.818  0.667  1.0
  O  O8  1  0.682  0.679  0.166  1.0
  O  O9  1  0.321  0.318  0.834  1.0
  F  F10  1  0.207  0.793  0.000  1.0
  F  F11  1  0.729  0.719  0.837  1.0
  F  F12  1  0.677  0.700  0.512  1.0
  F  F13  1  0.281  0.271  0.163  1.0
  F  F14  1  0.300  0.323  0.488  1.0
  F  F15  1  0.824  0.176  0.000  1.0
  F  F16  1  0.781  0.209  0.341  1.0
  F  F17  1  0.791  0.219  0.659  1.0
[/CIF]
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The crystal structure described by Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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(2), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(2), one F(5), 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 41-59°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), one F(1), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. 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(3), and one Mn(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.739
_cell_length_b   4.739
_cell_length_c   9.700
_cell_angle_alpha   89.348
_cell_angle_beta   89.348
_cell_angle_gamma   89.792
_symmetry_Int_Tables_number   1
_cell_volume   217.792
_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  0.045  0.014  0.826  1.0
  Mn  Mn1  1  0.986  0.955  0.174  1.0
  Mn  Mn2  1  0.016  0.984  0.500  1.0
  Mn  Mn3  1  0.475  0.513  0.675  1.0
  Mn  Mn4  1  0.512  0.488  0.000  1.0
  Mn  Mn5  1  0.487  0.525  0.325  1.0
  O  O6  1  0.182  0.796  0.333  1.0
  O  O7  1  0.204  0.818  0.667  1.0
  O  O8  1  0.682  0.679  0.166  1.0
  O  O9  1  0.321  0.318  0.834  1.0
  F  F10  1  0.207  0.793  0.000  1.0
  F  F11  1  0.729  0.719  0.837  1.0
  F  F12  1  0.677  0.700  0.512  1.0
  F  F13  1  0.281  0.271  0.163  1.0
  F  F14  1  0.300  0.323  0.488  1.0
  F  F15  1  0.824  0.176  0.000  1.0
  F  F16  1  0.781  0.209  0.341  1.0
  F  F17  1  0.791  0.219  0.659  1.0
[/CIF]
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