The structure described by Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with four equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Mn site, Mn(2) is bonded to one F(1), one F(4), and four equivalent F(3) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with six equivalent Mn(4)O2F4 octahedra, and edges with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(4)O2F4 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra, corners with six equivalent Mn(2)F6 octahedra, and edges with two equivalent Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a 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 trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. is represented by the CIF card [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.774
_cell_length_b   10.774
_cell_length_c   3.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.657
_symmetry_Int_Tables_number   1
_cell_volume   233.754
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.172  0.828  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.348  0.652  0.000  1.0
  Mn  Mn4  1  0.652  0.348  0.000  1.0
  Mn  Mn5  1  0.828  0.172  0.500  1.0
  O  O6  1  0.594  0.406  0.500  1.0
  O  O7  1  0.406  0.594  0.500  1.0
  F  F8  1  0.067  0.933  0.500  1.0
  F  F9  1  0.308  0.308  0.000  1.0
  F  F10  1  0.364  0.027  0.000  1.0
  F  F11  1  0.692  0.692  0.000  1.0
  F  F12  1  0.027  0.364  0.000  1.0
  F  F13  1  0.278  0.722  0.500  1.0
  F  F14  1  0.722  0.278  0.500  1.0
  F  F15  1  0.636  0.973  0.000  1.0
  F  F16  1  0.973  0.636  0.000  1.0
  F  F17  1  0.933  0.067  0.500  1.0
[/CIF]
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The structure described by Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with four equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Mn site, Mn(2) is bonded to one F(1), one F(4), and four equivalent F(3) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with six equivalent Mn(4)O2F4 octahedra, and edges with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(4)O2F4 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra, corners with six equivalent Mn(2)F6 octahedra, and edges with two equivalent Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a 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 trigonal planar geometry to one Mn(4) and two equivalent Mn(2) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. is represented by the CIF card [CIF]
data_Mn3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.774
_cell_length_b   10.774
_cell_length_c   3.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.657
_symmetry_Int_Tables_number   1
_cell_volume   233.754
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.172  0.828  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.348  0.652  0.000  1.0
  Mn  Mn4  1  0.652  0.348  0.000  1.0
  Mn  Mn5  1  0.828  0.172  0.500  1.0
  O  O6  1  0.594  0.406  0.500  1.0
  O  O7  1  0.406  0.594  0.500  1.0
  F  F8  1  0.067  0.933  0.500  1.0
  F  F9  1  0.308  0.308  0.000  1.0
  F  F10  1  0.364  0.027  0.000  1.0
  F  F11  1  0.692  0.692  0.000  1.0
  F  F12  1  0.027  0.364  0.000  1.0
  F  F13  1  0.278  0.722  0.500  1.0
  F  F14  1  0.722  0.278  0.500  1.0
  F  F15  1  0.636  0.973  0.000  1.0
  F  F16  1  0.973  0.636  0.000  1.0
  F  F17  1  0.933  0.067  0.500  1.0
[/CIF]
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