The material structure described by MnOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), one F(3), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) 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), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(3) atoms. is represented by the CIF file [CIF]
data_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.645
_cell_length_b   4.645
_cell_length_c   12.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.238
_symmetry_Int_Tables_number   1
_cell_volume   273.589
_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  0.971  0.971  0.000  1.0
  Mn  Mn1  1  0.039  0.021  0.250  1.0
  Mn  Mn2  1  0.971  0.971  0.500  1.0
  Mn  Mn3  1  0.021  0.039  0.750  1.0
  Mn  Mn4  1  0.525  0.473  0.625  1.0
  Mn  Mn5  1  0.473  0.525  0.125  1.0
  Mn  Mn6  1  0.473  0.525  0.375  1.0
  Mn  Mn7  1  0.525  0.473  0.875  1.0
  O  O8  1  0.818  0.180  0.622  1.0
  O  O9  1  0.818  0.180  0.878  1.0
  O  O10  1  0.302  0.334  0.250  1.0
  O  O11  1  0.334  0.302  0.750  1.0
  O  O12  1  0.675  0.675  0.000  1.0
  O  O13  1  0.675  0.675  0.500  1.0
  O  O14  1  0.180  0.818  0.122  1.0
  O  O15  1  0.180  0.818  0.378  1.0
  F  F16  1  0.785  0.223  0.131  1.0
  F  F17  1  0.785  0.223  0.369  1.0
  F  F18  1  0.276  0.276  0.000  1.0
  F  F19  1  0.276  0.276  0.500  1.0
  F  F20  1  0.712  0.742  0.250  1.0
  F  F21  1  0.742  0.712  0.750  1.0
  F  F22  1  0.223  0.785  0.631  1.0
  F  F23  1  0.223  0.785  0.869  1.0
[/CIF]
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The material structure described by MnOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(1), one F(2), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), one F(3), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) 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), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(3) atoms. is represented by the CIF file [CIF]
data_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.645
_cell_length_b   4.645
_cell_length_c   12.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.238
_symmetry_Int_Tables_number   1
_cell_volume   273.589
_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  0.971  0.971  0.000  1.0
  Mn  Mn1  1  0.039  0.021  0.250  1.0
  Mn  Mn2  1  0.971  0.971  0.500  1.0
  Mn  Mn3  1  0.021  0.039  0.750  1.0
  Mn  Mn4  1  0.525  0.473  0.625  1.0
  Mn  Mn5  1  0.473  0.525  0.125  1.0
  Mn  Mn6  1  0.473  0.525  0.375  1.0
  Mn  Mn7  1  0.525  0.473  0.875  1.0
  O  O8  1  0.818  0.180  0.622  1.0
  O  O9  1  0.818  0.180  0.878  1.0
  O  O10  1  0.302  0.334  0.250  1.0
  O  O11  1  0.334  0.302  0.750  1.0
  O  O12  1  0.675  0.675  0.000  1.0
  O  O13  1  0.675  0.675  0.500  1.0
  O  O14  1  0.180  0.818  0.122  1.0
  O  O15  1  0.180  0.818  0.378  1.0
  F  F16  1  0.785  0.223  0.131  1.0
  F  F17  1  0.785  0.223  0.369  1.0
  F  F18  1  0.276  0.276  0.000  1.0
  F  F19  1  0.276  0.276  0.500  1.0
  F  F20  1  0.712  0.742  0.250  1.0
  F  F21  1  0.742  0.712  0.750  1.0
  F  F22  1  0.223  0.785  0.631  1.0
  F  F23  1  0.223  0.785  0.869  1.0
[/CIF]
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