The compound described by Mn3(OF2)2 is Hydrophilite-derived structured and 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(3), 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 46-61°. In the second Mn site, Mn(2) is bonded to one O(1), one 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 43-58°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent F(1), 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 43-50°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent 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 47-61°. 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(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) 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. is represented by the CIF card [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.690
_cell_length_b   5.797
_cell_length_c   7.427
_cell_angle_alpha   73.490
_cell_angle_beta   73.437
_cell_angle_gamma   72.563
_symmetry_Int_Tables_number   1
_cell_volume   218.696
_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  0.698  0.680  0.837  1.0
  Mn  Mn1  1  0.307  0.368  0.681  1.0
  Mn  Mn2  1  0.693  0.632  0.319  1.0
  Mn  Mn3  1  0.302  0.320  0.163  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.020  0.671  0.662  1.0
  O  O7  1  0.204  0.232  0.970  1.0
  O  O8  1  0.796  0.768  0.030  1.0
  O  O9  1  0.980  0.329  0.338  1.0
  F  F10  1  0.379  0.938  0.342  1.0
  F  F11  1  0.912  0.896  0.293  1.0
  F  F12  1  0.584  0.576  0.635  1.0
  F  F13  1  0.088  0.104  0.707  1.0
  F  F14  1  0.416  0.424  0.365  1.0
  F  F15  1  0.621  0.062  0.658  1.0
  F  F16  1  0.331  0.704  0.989  1.0
  F  F17  1  0.669  0.296  0.011  1.0
[/CIF]
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The compound described by Mn3(OF2)2 is Hydrophilite-derived structured and 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(3), 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 46-61°. In the second Mn site, Mn(2) is bonded to one O(1), one 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 43-58°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent F(1), 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 43-50°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent 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 47-61°. 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(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) 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. is represented by the CIF card [CIF]
data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.690
_cell_length_b   5.797
_cell_length_c   7.427
_cell_angle_alpha   73.490
_cell_angle_beta   73.437
_cell_angle_gamma   72.563
_symmetry_Int_Tables_number   1
_cell_volume   218.696
_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  0.698  0.680  0.837  1.0
  Mn  Mn1  1  0.307  0.368  0.681  1.0
  Mn  Mn2  1  0.693  0.632  0.319  1.0
  Mn  Mn3  1  0.302  0.320  0.163  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.020  0.671  0.662  1.0
  O  O7  1  0.204  0.232  0.970  1.0
  O  O8  1  0.796  0.768  0.030  1.0
  O  O9  1  0.980  0.329  0.338  1.0
  F  F10  1  0.379  0.938  0.342  1.0
  F  F11  1  0.912  0.896  0.293  1.0
  F  F12  1  0.584  0.576  0.635  1.0
  F  F13  1  0.088  0.104  0.707  1.0
  F  F14  1  0.416  0.424  0.365  1.0
  F  F15  1  0.621  0.062  0.658  1.0
  F  F16  1  0.331  0.704  0.989  1.0
  F  F17  1  0.669  0.296  0.011  1.0
[/CIF]
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