The material described by Mn2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Mn site, Mn(2) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with eight equivalent Mn(3)O4F2 octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. 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. F(1) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   5.497
_cell_length_c   4.584
_cell_angle_alpha   88.012
_cell_angle_beta   88.012
_cell_angle_gamma   66.440
_symmetry_Int_Tables_number   1
_cell_volume   126.864
_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  0.000  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.158  0.158  0.808  1.0
  O  O5  1  0.156  0.654  0.692  1.0
  O  O6  1  0.654  0.156  0.692  1.0
  O  O7  1  0.346  0.844  0.308  1.0
  O  O8  1  0.844  0.346  0.308  1.0
  O  O9  1  0.842  0.842  0.192  1.0
  F  F10  1  0.641  0.641  0.785  1.0
  F  F11  1  0.359  0.359  0.215  1.0
[/CIF]
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The material described by Mn2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Mn site, Mn(2) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with eight equivalent Mn(3)O4F2 octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. 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. F(1) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   5.497
_cell_length_c   4.584
_cell_angle_alpha   88.012
_cell_angle_beta   88.012
_cell_angle_gamma   66.440
_symmetry_Int_Tables_number   1
_cell_volume   126.864
_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  0.000  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.158  0.158  0.808  1.0
  O  O5  1  0.156  0.654  0.692  1.0
  O  O6  1  0.654  0.156  0.692  1.0
  O  O7  1  0.346  0.844  0.308  1.0
  O  O8  1  0.844  0.346  0.308  1.0
  O  O9  1  0.842  0.842  0.192  1.0
  F  F10  1  0.641  0.641  0.785  1.0
  F  F11  1  0.359  0.359  0.215  1.0
[/CIF]
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