The material described by Mn3OF8 crystallizes in the monoclinic Cc space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), one F(3), one F(5), one F(7), and one F(8) atom to form MnOF5 octahedra that share corners with three equivalent Mn(3)F6 octahedra and corners with three equivalent Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-41°. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form MnOF5 octahedra that share corners with three equivalent Mn(3)F6 octahedra and corners with three equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-41°. In the third Mn site, Mn(3) is bonded to one F(2), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(3) atom. is represented by the CIF card [CIF]
data_Mn3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.226
_cell_length_b   5.106
_cell_length_c   13.431
_cell_angle_alpha   87.934
_cell_angle_beta   90.000
_cell_angle_gamma   59.218
_symmetry_Int_Tables_number   1
_cell_volume   307.637
_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  0.008  0.982  0.005  1.0
  Mn  Mn1  1  0.010  0.982  0.505  1.0
  Mn  Mn2  1  0.324  0.351  0.662  1.0
  Mn  Mn3  1  0.325  0.351  0.162  1.0
  Mn  Mn4  1  0.665  0.666  0.833  1.0
  Mn  Mn5  1  0.669  0.666  0.333  1.0
  O  O6  1  0.044  0.669  0.084  1.0
  O  O7  1  0.287  0.669  0.584  1.0
  F  F8  1  0.061  0.278  0.581  1.0
  F  F9  1  0.007  0.400  0.252  1.0
  F  F10  1  0.271  0.060  0.085  1.0
  F  F11  1  0.395  1.000  0.751  1.0
  F  F12  1  0.605  1.000  0.251  1.0
  F  F13  1  0.669  0.060  0.585  1.0
  F  F14  1  0.336  0.728  0.920  1.0
  F  F15  1  0.402  0.604  0.246  1.0
  F  F16  1  0.593  0.400  0.752  1.0
  F  F17  1  0.661  0.278  0.081  1.0
  F  F18  1  0.332  0.930  0.416  1.0
  F  F19  1  0.732  0.332  0.415  1.0
  F  F20  1  0.936  0.332  0.915  1.0
  F  F21  1  0.738  0.930  0.916  1.0
  F  F22  1  0.995  0.604  0.746  1.0
  F  F23  1  0.936  0.728  0.420  1.0
[/CIF]
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The material described by Mn3OF8 crystallizes in the monoclinic Cc space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), one F(3), one F(5), one F(7), and one F(8) atom to form MnOF5 octahedra that share corners with three equivalent Mn(3)F6 octahedra and corners with three equivalent Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-41°. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form MnOF5 octahedra that share corners with three equivalent Mn(3)F6 octahedra and corners with three equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-41°. In the third Mn site, Mn(3) is bonded to one F(2), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 29-33°. O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Mn(2) and one Mn(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(3) atom. is represented by the CIF card [CIF]
data_Mn3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.226
_cell_length_b   5.106
_cell_length_c   13.431
_cell_angle_alpha   87.934
_cell_angle_beta   90.000
_cell_angle_gamma   59.218
_symmetry_Int_Tables_number   1
_cell_volume   307.637
_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  0.008  0.982  0.005  1.0
  Mn  Mn1  1  0.010  0.982  0.505  1.0
  Mn  Mn2  1  0.324  0.351  0.662  1.0
  Mn  Mn3  1  0.325  0.351  0.162  1.0
  Mn  Mn4  1  0.665  0.666  0.833  1.0
  Mn  Mn5  1  0.669  0.666  0.333  1.0
  O  O6  1  0.044  0.669  0.084  1.0
  O  O7  1  0.287  0.669  0.584  1.0
  F  F8  1  0.061  0.278  0.581  1.0
  F  F9  1  0.007  0.400  0.252  1.0
  F  F10  1  0.271  0.060  0.085  1.0
  F  F11  1  0.395  1.000  0.751  1.0
  F  F12  1  0.605  1.000  0.251  1.0
  F  F13  1  0.669  0.060  0.585  1.0
  F  F14  1  0.336  0.728  0.920  1.0
  F  F15  1  0.402  0.604  0.246  1.0
  F  F16  1  0.593  0.400  0.752  1.0
  F  F17  1  0.661  0.278  0.081  1.0
  F  F18  1  0.332  0.930  0.416  1.0
  F  F19  1  0.732  0.332  0.415  1.0
  F  F20  1  0.936  0.332  0.915  1.0
  F  F21  1  0.738  0.930  0.916  1.0
  F  F22  1  0.995  0.604  0.746  1.0
  F  F23  1  0.936  0.728  0.420  1.0
[/CIF]
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