The material described by Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(7) atoms to form MnOF5 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(2)OF5 octahedra, corners with three equivalent Mn(6)OF5 octahedra,  an edgeedge with one Mn(5)F6 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the second Mn site, Mn(2) is bonded to one O(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form MnOF5 octahedra that share corners with two equivalent Mn(4)OF5 octahedra, corners with three equivalent Mn(5)F6 octahedra, corners with three equivalent Mn(1)OF5 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(3), one F(4), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(1)OF5 octahedra, corners with three equivalent Mn(5)F6 octahedra, corners with three equivalent Mn(4)OF5 octahedra,  an edgeedge with one Mn(2)OF5 octahedra, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. In the fourth Mn site, Mn(4) is bonded to one O(2), one F(5), two equivalent F(2), and two equivalent F(7) atoms to form MnOF5 octahedra that share corners with two equivalent Mn(2)OF5 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(6)OF5 octahedra,  an edgeedge with one Mn(5)F6 octahedra, and  an edgeedge with one Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the fifth Mn site, Mn(5) is bonded to one F(3), one F(6), two equivalent F(1), and two equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Mn(6)OF5 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(1)OF5 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(3), one F(5), one F(6), and two equivalent F(7) atoms to form MnOF5 octahedra that share corners with two equivalent Mn(5)F6 octahedra, corners with three equivalent Mn(1)OF5 octahedra, corners with three equivalent Mn(4)OF5 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra, and  an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. There are seven 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(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. is represented by the CIF file [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.886
_cell_length_b   5.886
_cell_length_c   7.505
_cell_angle_alpha   73.680
_cell_angle_beta   73.680
_cell_angle_gamma   73.859
_symmetry_Int_Tables_number   1
_cell_volume   233.871
_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  0.328  0.328  0.155  1.0
  Mn  Mn1  1  0.660  0.660  0.346  1.0
  Mn  Mn2  1  0.342  0.342  0.681  1.0
  Mn  Mn3  1  0.660  0.660  0.825  1.0
  Mn  Mn4  1  0.002  0.002  0.503  1.0
  Mn  Mn5  1  0.012  0.012  0.002  1.0
  O  O6  1  0.242  0.242  0.955  1.0
  O  O7  1  0.553  0.553  0.635  1.0
  F  F8  1  0.972  0.365  0.326  1.0
  F  F9  1  0.640  0.024  0.664  1.0
  F  F10  1  0.121  0.121  0.694  1.0
  F  F11  1  0.418  0.418  0.375  1.0
  F  F12  1  0.768  0.768  0.036  1.0
  F  F13  1  0.897  0.897  0.299  1.0
  F  F14  1  0.024  0.640  0.664  1.0
  F  F15  1  0.365  0.972  0.326  1.0
  F  F16  1  0.696  0.302  0.007  1.0
  F  F17  1  0.302  0.696  0.007  1.0
[/CIF]
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The material described by Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(7) atoms to form MnOF5 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(2)OF5 octahedra, corners with three equivalent Mn(6)OF5 octahedra,  an edgeedge with one Mn(5)F6 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the second Mn site, Mn(2) is bonded to one O(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form MnOF5 octahedra that share corners with two equivalent Mn(4)OF5 octahedra, corners with three equivalent Mn(5)F6 octahedra, corners with three equivalent Mn(1)OF5 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(3), one F(4), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(1)OF5 octahedra, corners with three equivalent Mn(5)F6 octahedra, corners with three equivalent Mn(4)OF5 octahedra,  an edgeedge with one Mn(2)OF5 octahedra, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. In the fourth Mn site, Mn(4) is bonded to one O(2), one F(5), two equivalent F(2), and two equivalent F(7) atoms to form MnOF5 octahedra that share corners with two equivalent Mn(2)OF5 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(6)OF5 octahedra,  an edgeedge with one Mn(5)F6 octahedra, and  an edgeedge with one Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the fifth Mn site, Mn(5) is bonded to one F(3), one F(6), two equivalent F(1), and two equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Mn(6)OF5 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(1)OF5 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(3), one F(5), one F(6), and two equivalent F(7) atoms to form MnOF5 octahedra that share corners with two equivalent Mn(5)F6 octahedra, corners with three equivalent Mn(1)OF5 octahedra, corners with three equivalent Mn(4)OF5 octahedra,  an edgeedge with one Mn(3)O2F4 octahedra, and  an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. There are seven 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(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. is represented by the CIF file [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.886
_cell_length_b   5.886
_cell_length_c   7.505
_cell_angle_alpha   73.680
_cell_angle_beta   73.680
_cell_angle_gamma   73.859
_symmetry_Int_Tables_number   1
_cell_volume   233.871
_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  0.328  0.328  0.155  1.0
  Mn  Mn1  1  0.660  0.660  0.346  1.0
  Mn  Mn2  1  0.342  0.342  0.681  1.0
  Mn  Mn3  1  0.660  0.660  0.825  1.0
  Mn  Mn4  1  0.002  0.002  0.503  1.0
  Mn  Mn5  1  0.012  0.012  0.002  1.0
  O  O6  1  0.242  0.242  0.955  1.0
  O  O7  1  0.553  0.553  0.635  1.0
  F  F8  1  0.972  0.365  0.326  1.0
  F  F9  1  0.640  0.024  0.664  1.0
  F  F10  1  0.121  0.121  0.694  1.0
  F  F11  1  0.418  0.418  0.375  1.0
  F  F12  1  0.768  0.768  0.036  1.0
  F  F13  1  0.897  0.897  0.299  1.0
  F  F14  1  0.024  0.640  0.664  1.0
  F  F15  1  0.365  0.972  0.326  1.0
  F  F16  1  0.696  0.302  0.007  1.0
  F  F17  1  0.302  0.696  0.007  1.0
[/CIF]
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