The material described by Mn2O3F 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 one O(1), four equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with eight equivalent Mn(2)O4F2 octahedra and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Mn site, Mn(2) 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 eight equivalent Mn(1)O5F octahedra and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. 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(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. F(1) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.439
_cell_length_b   5.439
_cell_length_c   5.439
_cell_angle_alpha   113.530
_cell_angle_beta   109.390
_cell_angle_gamma   105.591
_symmetry_Int_Tables_number   1
_cell_volume   123.254
_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  0.474  0.724  0.750  1.0
  Mn  Mn1  1  0.526  0.276  0.250  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.189  0.439  0.750  1.0
  O  O5  1  0.693  0.000  0.193  1.0
  O  O6  1  0.693  0.500  0.693  1.0
  O  O7  1  0.307  0.500  0.307  1.0
  O  O8  1  0.307  0.000  0.807  1.0
  O  O9  1  0.811  0.561  0.250  1.0
  F  F10  1  0.229  0.979  0.250  1.0
  F  F11  1  0.771  0.021  0.750  1.0
[/CIF]
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The material described by Mn2O3F 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 one O(1), four equivalent O(2), and one F(1) atom to form MnO5F octahedra that share corners with eight equivalent Mn(2)O4F2 octahedra and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Mn site, Mn(2) 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 eight equivalent Mn(1)O5F octahedra and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. 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(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. F(1) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.439
_cell_length_b   5.439
_cell_length_c   5.439
_cell_angle_alpha   113.530
_cell_angle_beta   109.390
_cell_angle_gamma   105.591
_symmetry_Int_Tables_number   1
_cell_volume   123.254
_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  0.474  0.724  0.750  1.0
  Mn  Mn1  1  0.526  0.276  0.250  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.189  0.439  0.750  1.0
  O  O5  1  0.693  0.000  0.193  1.0
  O  O6  1  0.693  0.500  0.693  1.0
  O  O7  1  0.307  0.500  0.307  1.0
  O  O8  1  0.307  0.000  0.807  1.0
  O  O9  1  0.811  0.561  0.250  1.0
  F  F10  1  0.229  0.979  0.250  1.0
  F  F11  1  0.771  0.021  0.750  1.0
[/CIF]
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