The crystal structure described by Mn4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imm2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form MnO3F3 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(2)OF5 octahedra, and edges with two equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Mn site, Mn(2) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form MnOF5 octahedra that share corners with eight equivalent Mn(1)O3F3 octahedra and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), and four equivalent F(1) atoms to form MnO2F4 octahedra that share corners with eight equivalent Mn(1)O3F3 octahedra and edges with two equivalent Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. There are two 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(2) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.762
_cell_length_c   5.762
_cell_angle_alpha   114.278
_cell_angle_beta   112.081
_cell_angle_gamma   102.294
_symmetry_Int_Tables_number   1
_cell_volume   145.507
_cell_formula_units_Z   1
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  0.508  0.759  0.267  1.0
  Mn  Mn1  1  0.508  0.241  0.749  1.0
  Mn  Mn2  1  0.978  0.500  0.478  1.0
  Mn  Mn3  1  0.009  0.000  0.009  1.0
  O  O4  1  0.681  0.500  0.181  1.0
  O  O5  1  0.708  0.000  0.708  1.0
  O  O6  1  0.312  0.000  0.312  1.0
  F  F7  1  0.809  0.058  0.249  1.0
  F  F8  1  0.809  0.560  0.752  1.0
  F  F9  1  0.296  0.500  0.796  1.0
  F  F10  1  0.192  0.440  0.249  1.0
  F  F11  1  0.192  0.943  0.752  1.0
[/CIF]
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The crystal structure described by Mn4O3F5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imm2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one F(2), and two equivalent F(1) atoms to form MnO3F3 octahedra that share corners with four equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(2)OF5 octahedra, and edges with two equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second Mn site, Mn(2) is bonded to one O(1), one F(2), and four equivalent F(1) atoms to form MnOF5 octahedra that share corners with eight equivalent Mn(1)O3F3 octahedra and edges with two equivalent Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), and four equivalent F(1) atoms to form MnO2F4 octahedra that share corners with eight equivalent Mn(1)O3F3 octahedra and edges with two equivalent Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. There are two 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(2) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.762
_cell_length_c   5.762
_cell_angle_alpha   114.278
_cell_angle_beta   112.081
_cell_angle_gamma   102.294
_symmetry_Int_Tables_number   1
_cell_volume   145.507
_cell_formula_units_Z   1
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  0.508  0.759  0.267  1.0
  Mn  Mn1  1  0.508  0.241  0.749  1.0
  Mn  Mn2  1  0.978  0.500  0.478  1.0
  Mn  Mn3  1  0.009  0.000  0.009  1.0
  O  O4  1  0.681  0.500  0.181  1.0
  O  O5  1  0.708  0.000  0.708  1.0
  O  O6  1  0.312  0.000  0.312  1.0
  F  F7  1  0.809  0.058  0.249  1.0
  F  F8  1  0.809  0.560  0.752  1.0
  F  F9  1  0.296  0.500  0.796  1.0
  F  F10  1  0.192  0.440  0.249  1.0
  F  F11  1  0.192  0.943  0.752  1.0
[/CIF]
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