The material described by MnOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(2)O3F3 octahedra, and edges with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(3) atoms to form MnO3F3 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(2)O3F3 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) 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. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. There are three 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(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.803
_cell_length_b   14.194
_cell_length_c   3.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   210.125
_cell_formula_units_Z   6
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  0.967  0.999  1.000  1.0
  Mn  Mn1  1  0.105  0.331  0.000  1.0
  Mn  Mn2  1  0.958  0.667  0.000  1.0
  Mn  Mn3  1  0.542  0.167  0.500  1.0
  Mn  Mn4  1  0.533  0.499  0.500  1.0
  Mn  Mn5  1  0.395  0.832  0.500  1.0
  O  O6  1  0.270  0.268  0.500  1.0
  O  O7  1  0.141  0.935  0.500  1.0
  O  O8  1  0.230  0.768  0.000  1.0
  O  O9  1  0.358  0.435  1.000  1.0
  O  O10  1  0.695  0.566  1.000  1.0
  O  O11  1  0.804  0.066  0.500  1.0
  F  F12  1  0.170  0.606  0.500  1.0
  F  F13  1  0.330  0.106  0.000  1.0
  F  F14  1  0.762  0.234  1.000  1.0
  F  F15  1  0.619  0.893  1.000  1.0
  F  F16  1  0.881  0.393  0.500  1.0
  F  F17  1  0.738  0.734  0.500  1.0
[/CIF]
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The material described by MnOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(2)O3F3 octahedra, and edges with two equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), one F(2), and two equivalent F(3) atoms to form MnO3F3 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(2)O3F3 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) 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. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. There are three 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(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.803
_cell_length_b   14.194
_cell_length_c   3.082
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   210.125
_cell_formula_units_Z   6
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  0.967  0.999  1.000  1.0
  Mn  Mn1  1  0.105  0.331  0.000  1.0
  Mn  Mn2  1  0.958  0.667  0.000  1.0
  Mn  Mn3  1  0.542  0.167  0.500  1.0
  Mn  Mn4  1  0.533  0.499  0.500  1.0
  Mn  Mn5  1  0.395  0.832  0.500  1.0
  O  O6  1  0.270  0.268  0.500  1.0
  O  O7  1  0.141  0.935  0.500  1.0
  O  O8  1  0.230  0.768  0.000  1.0
  O  O9  1  0.358  0.435  1.000  1.0
  O  O10  1  0.695  0.566  1.000  1.0
  O  O11  1  0.804  0.066  0.500  1.0
  F  F12  1  0.170  0.606  0.500  1.0
  F  F13  1  0.330  0.106  0.000  1.0
  F  F14  1  0.762  0.234  1.000  1.0
  F  F15  1  0.619  0.893  1.000  1.0
  F  F16  1  0.881  0.393  0.500  1.0
  F  F17  1  0.738  0.734  0.500  1.0
[/CIF]
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