The compound described by Mn5O3F5 crystallizes in the monoclinic Cm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(4)OF3 tetrahedra, and edges with four equivalent Mn(3)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), and two equivalent F(1) atoms to form MnO2F2 tetrahedra that share corners with three equivalent Mn(1)O2F4 octahedra and corners with six equivalent Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. 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 MnO3F3 octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(4)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Mn(3)O3F3 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one F(2), and two equivalent F(3) atoms to form MnOF3 tetrahedra that share corners with three equivalent Mn(1)O2F4 octahedra and corners with six equivalent Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 52-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted corner-sharing OMn4 tetrahedra. In the second O site, O(2) is bonded to one Mn(1), one Mn(4), and two equivalent Mn(3) atoms to form corner-sharing OMn4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) 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(4) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.329
_cell_length_b   6.329
_cell_length_c   6.192
_cell_angle_alpha   62.265
_cell_angle_beta   62.265
_cell_angle_gamma   59.700
_symmetry_Int_Tables_number   1
_cell_volume   180.701
_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  0.375  0.375  0.875  1.0
  Mn  Mn1  1  0.727  0.727  0.768  1.0
  Mn  Mn2  1  0.863  0.384  0.364  1.0
  Mn  Mn3  1  0.384  0.863  0.364  1.0
  Mn  Mn4  1  0.012  0.012  0.010  1.0
  O  O5  1  0.606  0.606  0.611  1.0
  O  O6  1  0.143  0.143  0.145  1.0
  O  O7  1  0.632  0.632  0.144  1.0
  F  F8  1  0.634  0.123  0.632  1.0
  F  F9  1  0.123  0.634  0.632  1.0
  F  F10  1  0.114  0.114  0.611  1.0
  F  F11  1  0.621  0.122  0.122  1.0
  F  F12  1  0.122  0.621  0.122  1.0
[/CIF]
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The compound described by Mn5O3F5 crystallizes in the monoclinic Cm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(4)OF3 tetrahedra, and edges with four equivalent Mn(3)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), and two equivalent F(1) atoms to form MnO2F2 tetrahedra that share corners with three equivalent Mn(1)O2F4 octahedra and corners with six equivalent Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. 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 MnO3F3 octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(4)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Mn(3)O3F3 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one F(2), and two equivalent F(3) atoms to form MnOF3 tetrahedra that share corners with three equivalent Mn(1)O2F4 octahedra and corners with six equivalent Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 52-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted corner-sharing OMn4 tetrahedra. In the second O site, O(2) is bonded to one Mn(1), one Mn(4), and two equivalent Mn(3) atoms to form corner-sharing OMn4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) 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(4) and two equivalent Mn(3) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.329
_cell_length_b   6.329
_cell_length_c   6.192
_cell_angle_alpha   62.265
_cell_angle_beta   62.265
_cell_angle_gamma   59.700
_symmetry_Int_Tables_number   1
_cell_volume   180.701
_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  0.375  0.375  0.875  1.0
  Mn  Mn1  1  0.727  0.727  0.768  1.0
  Mn  Mn2  1  0.863  0.384  0.364  1.0
  Mn  Mn3  1  0.384  0.863  0.364  1.0
  Mn  Mn4  1  0.012  0.012  0.010  1.0
  O  O5  1  0.606  0.606  0.611  1.0
  O  O6  1  0.143  0.143  0.145  1.0
  O  O7  1  0.632  0.632  0.144  1.0
  F  F8  1  0.634  0.123  0.632  1.0
  F  F9  1  0.123  0.634  0.632  1.0
  F  F10  1  0.114  0.114  0.611  1.0
  F  F11  1  0.621  0.122  0.122  1.0
  F  F12  1  0.122  0.621  0.122  1.0
[/CIF]
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