The material described by MnOF is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(5), two equivalent O(4), one F(1), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the third Mn site, Mn(3) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(5), one F(2), one F(3), and one F(4) atom to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the fifth Mn site, Mn(5) is bonded to one O(2), one O(3), one O(4), one F(1), one F(4), and one F(5) atom to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(4) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(5) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. is represented by the CIF file [CIF]
data_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   7.829
_cell_length_c   4.692
_cell_angle_alpha   89.947
_cell_angle_beta   89.947
_cell_angle_gamma   106.400
_symmetry_Int_Tables_number   1
_cell_volume   275.856
_cell_formula_units_Z   8
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  0.132  0.132  0.440  1.0
  Mn  Mn1  1  0.385  0.887  0.522  1.0
  Mn  Mn2  1  0.887  0.385  0.522  1.0
  Mn  Mn3  1  0.612  0.612  0.551  1.0
  Mn  Mn4  1  0.752  0.986  0.989  1.0
  Mn  Mn5  1  0.505  0.239  0.993  1.0
  Mn  Mn6  1  0.239  0.505  0.993  1.0
  Mn  Mn7  1  0.986  0.752  0.989  1.0
  O  O8  1  0.768  0.768  0.795  1.0
  O  O9  1  0.541  0.026  0.814  1.0
  O  O10  1  0.026  0.541  0.814  1.0
  O  O11  1  0.657  0.394  0.703  1.0
  O  O12  1  0.394  0.657  0.703  1.0
  O  O13  1  0.356  0.101  0.301  1.0
  O  O14  1  0.101  0.356  0.301  1.0
  O  O15  1  0.964  0.964  0.170  1.0
  F  F16  1  0.275  0.275  0.798  1.0
  F  F17  1  0.917  0.143  0.683  1.0
  F  F18  1  0.143  0.917  0.683  1.0
  F  F19  1  0.833  0.599  0.305  1.0
  F  F20  1  0.599  0.833  0.305  1.0
  F  F21  1  0.217  0.742  0.213  1.0
  F  F22  1  0.742  0.217  0.213  1.0
  F  F23  1  0.471  0.471  0.199  1.0
[/CIF]
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The material described by MnOF is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(5), two equivalent O(4), one F(1), and two equivalent F(2) atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one F(2), one F(3), and one F(4) atom to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the third Mn site, Mn(3) is bonded to one O(1), two equivalent O(3), one F(5), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(5), one F(2), one F(3), and one F(4) atom to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the fifth Mn site, Mn(5) is bonded to one O(2), one O(3), one O(4), one F(1), one F(4), and one F(5) atom to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(5) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(4) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(5) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. is represented by the CIF file [CIF]
data_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.829
_cell_length_b   7.829
_cell_length_c   4.692
_cell_angle_alpha   89.947
_cell_angle_beta   89.947
_cell_angle_gamma   106.400
_symmetry_Int_Tables_number   1
_cell_volume   275.856
_cell_formula_units_Z   8
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  0.132  0.132  0.440  1.0
  Mn  Mn1  1  0.385  0.887  0.522  1.0
  Mn  Mn2  1  0.887  0.385  0.522  1.0
  Mn  Mn3  1  0.612  0.612  0.551  1.0
  Mn  Mn4  1  0.752  0.986  0.989  1.0
  Mn  Mn5  1  0.505  0.239  0.993  1.0
  Mn  Mn6  1  0.239  0.505  0.993  1.0
  Mn  Mn7  1  0.986  0.752  0.989  1.0
  O  O8  1  0.768  0.768  0.795  1.0
  O  O9  1  0.541  0.026  0.814  1.0
  O  O10  1  0.026  0.541  0.814  1.0
  O  O11  1  0.657  0.394  0.703  1.0
  O  O12  1  0.394  0.657  0.703  1.0
  O  O13  1  0.356  0.101  0.301  1.0
  O  O14  1  0.101  0.356  0.301  1.0
  O  O15  1  0.964  0.964  0.170  1.0
  F  F16  1  0.275  0.275  0.798  1.0
  F  F17  1  0.917  0.143  0.683  1.0
  F  F18  1  0.143  0.917  0.683  1.0
  F  F19  1  0.833  0.599  0.305  1.0
  F  F20  1  0.599  0.833  0.305  1.0
  F  F21  1  0.217  0.742  0.213  1.0
  F  F22  1  0.742  0.217  0.213  1.0
  F  F23  1  0.471  0.471  0.199  1.0
[/CIF]
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