The compound described by Mn2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with eight equivalent Mn(2)OF5 octahedra and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Mn site, Mn(2) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form MnOF5 octahedra that share corners with eight equivalent Mn(1)O2F4 octahedra and edges with two equivalent Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.810
_cell_length_c   5.810
_cell_angle_alpha   71.479
_cell_angle_beta   106.121
_cell_angle_gamma   66.129
_symmetry_Int_Tables_number   1
_cell_volume   150.221
_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  0.750  0.750  0.500  1.0
  Mn  Mn1  1  0.250  0.250  0.500  1.0
  Mn  Mn2  1  1.000  0.962  0.038  1.0
  Mn  Mn3  1  0.500  0.538  0.962  1.0
  O  O4  1  0.500  0.837  0.663  1.0
  O  O5  1  0.000  0.663  0.337  1.0
  F  F6  1  0.546  0.250  0.796  1.0
  F  F7  1  0.046  0.750  0.796  1.0
  F  F8  1  0.000  0.282  0.718  1.0
  F  F9  1  0.500  0.218  0.282  1.0
  F  F10  1  0.454  0.750  0.204  1.0
  F  F11  1  0.954  0.250  0.204  1.0
[/CIF]
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The compound described by Mn2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with eight equivalent Mn(2)OF5 octahedra and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Mn site, Mn(2) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form MnOF5 octahedra that share corners with eight equivalent Mn(1)O2F4 octahedra and edges with two equivalent Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.810
_cell_length_c   5.810
_cell_angle_alpha   71.479
_cell_angle_beta   106.121
_cell_angle_gamma   66.129
_symmetry_Int_Tables_number   1
_cell_volume   150.221
_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  0.750  0.750  0.500  1.0
  Mn  Mn1  1  0.250  0.250  0.500  1.0
  Mn  Mn2  1  1.000  0.962  0.038  1.0
  Mn  Mn3  1  0.500  0.538  0.962  1.0
  O  O4  1  0.500  0.837  0.663  1.0
  O  O5  1  0.000  0.663  0.337  1.0
  F  F6  1  0.546  0.250  0.796  1.0
  F  F7  1  0.046  0.750  0.796  1.0
  F  F8  1  0.000  0.282  0.718  1.0
  F  F9  1  0.500  0.218  0.282  1.0
  F  F10  1  0.454  0.750  0.204  1.0
  F  F11  1  0.954  0.250  0.204  1.0
[/CIF]
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